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Diabatic States of Molecules

Journal Article · · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
 [1];  [1];  [1];  [2];  [1]
  1. Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States
  2. Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States; School of Energy Science and Engineering, Harbin Institute of Technology, Harbin 150001, P. R. China

Not provided.

Research Organization:
Univ. of New Mexico, Albuquerque, NM (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0015997
OSTI ID:
1977955
Journal Information:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 126, Issue 7; ISSN 1089-5639
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (282)

On the Theory of Excitation by Collision with Heavy Particles journal October 1931
Non-Adiabatic Crossing of Energy Levels journal September 1932
Inelastic Collisions of Slow Atoms journal November 1965
Nonadiabatic molecular dynamics journal January 1991
Nonadiabatic Trajectories at an Exhibition journal August 2000
Introductory lecture: Nonadiabatic effects in chemical dynamics journal January 2004
Understanding Nonradiative Recombination through Defect-Induced Conical Intersections journal August 2017
Oxidation and chemiluminescence journal January 1939
Some Diabatic (Quasistationary) States of Small Diatomic Systems—Projected Atomic Orbitals journal July 1969
Diabatic and Adiabatic Representations for Atomic Collision Problems journal March 1969
Collision Spectroscopy of the System Li 2 + journal February 1970
A 'quasi-diabatic' representation for inelastic collisions Application to the scattering of He + by Ne journal August 1971
Quantum-Mechanical Calculation of Cross Sections for Inelastic Atom-Atom Collisions. I. Inelastic 2 S 3 → 2 P 3 Collisions between Metastable and Ground-State Helium Atoms journal December 1971
Single path transition probabilities in potential-curve crossing phenomena journal February 1974
Adiabatic and diabatic decoupling for selected H-H* scattering states: II. Close coupling solution journal September 1975
Mixing of ionic and covalent configurations for sodium hydride, potassium hydride, and hydromagnesium(1+). Potential energy curves and couplings between molecular states journal December 1975
Empirical potential energy surface for the Hg+I 2 reaction journal October 1977
Intramolecular electron delocalization: a four-site model journal June 1981
Charge transfer of multiply charged ions at thermal energies journal March 1981
A simple model for the interaction potentials in electron-transfer reactions: application to the molecular hydrogen ion/molecular molecular (H2+H2) system journal November 1983
Factors governing electronic localization in transition metal clusters and complexes journal March 1984
Theoretical study of an unusual reactive collision Cs(7 p )+H 2 →CsH+H. Diabatic approach of the collinear collision potential energy surfaces journal May 1986
A dynamical approach to electron transfer reactions journal March 1987
Choice of the reaction coordinate in electron-transfer reactions in solution journal January 1995
Test of Trajectory Surface Hopping Against Accurate Quantum Dynamics for an Electronically Nonadiabatic Chemical Reaction journal February 1998
An optimal adiabatic-to-diabatic transformation of the 1 2A′ and 2 2A′ states of H3 journal January 2002
Optical transitions of symmetrical mixed-valence systems in the Class II–III transition regimeElectronic supplementary information (ESI) is available: derivation of eqn. (39c), table summarizing the relationships between band maxima and band widths predicted by the two-state model and table of spectral properties of mixed-valence ruthenium(II)/(III) bridged by pyrazine and dicyanamide. See http://www.rsc.org/suppdata/cs/b0/b008034i/ journal April 2002
Direct Calculation of Electron Transfer Parameters through Constrained Density Functional Theory journal July 2006
H and Other Transfers in Enzymes and in Solution:  Theory and Computations, a Unified View. 2. Applications to Experiment and Computations journal May 2007
Block-Localized Wavefunction (BLW) Method at the Density Functional Theory (DFT) Level journal August 2007
A Unified Perspective on the Hydrogen Atom Transfer and Proton-Coupled Electron Transfer Mechanisms in Terms of Topographic Features of the Ground and Excited Potential Energy Surfaces As Exemplified by the Reaction between Phenol and Radicals journal June 2008
Born–Oppenheimer approximation and beyond for time-dependent electronic processes journal March 2008
Diabatic states of a photoexcited retinal chromophore from ab initio many-body perturbation theory journal March 2010
Diabatization Schemes for Generating Charge-Localized Electron–Proton Vibronic States in Proton-Coupled Electron Transfer Systems journal August 2011
Electron Mobility via Polaron Hopping in Bulk Ceria: A First-Principles Study journal July 2013
A unified diabatic description for electron transfer reactions, isomerization reactions, proton transfer reactions, and aromaticity journal January 2015
Ab Initio QM/MM Simulation of Ferrocene Homogeneous Electron-Transfer Reaction journal December 2020
The Electron Transfer Process in Mixed Valence Compounds with a Low‐lying Energy Bridge in Different Oxidation States journal January 2021
The Electron Transfer Process in Mixed Valence Compounds with a Low‐lying Energy Bridge in Different Oxidation States journal January 2021
Zur Quantentheorie der Molekeln journal January 1927
Electronic Spectra journal October 1972
On the quantum theory of molecules journal December 2012
Beweis des Adiabatensatzes journal March 1928
Where is the link between quantum mechanical and thermodynamical adiabaticity? journal April 1987
Consistency of the Adiabatic Theorem journal December 2004
Collisions between atoms and molecules at ordinary temperatures journal January 1949
Statistical mechanics of adiabatic processes journal April 1964
Relative likelihood of encountering conical intersections and avoided intersections on the potential energy surfaces of polyatomic molecules journal September 2003
An Improved Potential Energy Surface for the H 2 Cl System and Its Use for Calculations of Rate Coefficients and Kinetic Isotope Effects journal January 1996
Converged quantum-mechanical calculations of electronic-to-vibrational, rotational energy transfer probabilities in a system with a conical intersection journal March 1993
Algebraic variational and propagation formalisms for quantal dynamics calculations of electronic‐to‐vibrational, rotational energy transfer and application to the quenching of the 3 p state of sodium by hydrogen molecules journal April 1994
Do Semiclassical Trajectory Theories Provide an Accurate Picture of Radiationless Decay for Systems with Accessible Surface Crossings? journal December 1999
Theoretical Study of the Validity of the Born-Oppenheimer Approximation in the Cl + H 2 → HCl + H Reaction journal April 2002
Full-Dimensional Quantum State-to-State Nonadiabatic Dynamics for Photodissociation of Ammonia in its A -Band journal March 2014
A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatz journal November 2016
Approximately diabatic states from block diagonalization of the electronic Hamiltonian journal December 1988
The Passage of Positive Ions through Gases journal October 1933
Conditions for the definition of a strictly diabatic electronic basis for molecular systems journal December 1982
Trajectory Surface Hopping Approach to Nonadiabatic Molecular Collisions: The Reaction of H + with D 2 journal July 1971
Electronic Excitation: Nonadiabatic Transitions book January 1979
Direct-Mode Chemical Reactions II: Classical Theories book January 1979
Nuclear‐motion corrections to Born–Oppenheimer barrier heights for chemical reactions journal May 1985
Why Do Mixed Quantum-Classical Methods Describe Short-Time Dynamics through Conical Intersections So Well? Analysis of Geometric Phase Effects journal March 2015
Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born–Oppenheimer breakdown corrections journal January 2015
Wave function continuity and the diagonal Born-Oppenheimer correction at conical intersections journal May 2016
The critical role of the transition-state cusp diameter in understanding adiabatic and non-adiabatic electron transfer journal September 2017
Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping journal February 2022
The quenching of Na(3  2 P ) by H 2 : Interactions and dynamics journal July 1982
A novel algorithm for non-adiabatic direct dynamics using variational Gaussian wavepackets journal January 2004
Intramolecular Hydrogen Bonding Plays a Crucial Role in the Photophysics and Photochemistry of the GFP Chromophore journal January 2012
Communication: Non-radiative recombination via conical intersection at a semiconductor defect journal August 2013
An overview of nonadiabatic dynamics simulations methods, with focus on the direct approach versus the fitting of potential energy surfaces journal July 2014
Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method journal November 2017
Ab Initio Nonadiabatic Quantum Molecular Dynamics journal February 2018
Assessing the performance of trajectory surface hopping methods: Ultrafast internal conversion in pyrazine journal April 2019
Nonadiabatic Dynamics Simulation of the Wavelength-Dependent Photochemistry of Azobenzene Excited to the nπ* and ππ* Excited States journal November 2020
Nonadiabatic Excited-State Molecular Dynamics Methodologies: Comparison and Convergence journal March 2021
Direct nonadiabatic quantum dynamics simulations of the photodissociation of phenol journal January 2021
Direct coherent switching with decay of mixing for intersystem crossing dynamics of thioformaldehyde: The effect of decoherence journal March 2021
Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory journal January 2022
Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer journal December 2012
Evaluation of the Time-Derivative Coupling for Accurate Electronic State Transition Probabilities from Numerical Simulations journal June 2014
Time-Derivative Couplings for Self-Consistent Electronically Nonadiabatic Dynamics journal May 2020
The dependence of nonadiabatic couplings on the origin of electron coordinates journal April 2002
Conservation of Angular Momentum in Direct Nonadiabatic Dynamics journal January 2020
A new method to generate spin-orbit coupled potential energy surfaces: Effective relativistic coupling by asymptotic representation journal January 2012
Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation journal August 2012
Internal Conversion in Polyatomic Molecules journal January 1969
On the multidimensional surface intersection problem and classical trajectory surface hopping journal January 1986
The Intersection of Potential Energy Surfaces in Polyatomic Molecules journal June 1975
On the determination of Born–Oppenheimer nuclear motion wave functions including complications due to conical intersections and identical nuclei journal March 1979
Potential energy surfaces near intersections journal August 1991
Escape from the double cone: Optimized descriptions of the seam space using gateway modes journal October 2005
Characterization of the conical intersection of the visual pigment rhodopsin at the CASPT2//CASSCF/AMBER level of theory journal March 2006
A new formulation of the phase change approach in the theory of conical intersections journal May 2008
Conical intersections induced by repulsive 1πσ* states in planar organic molecules: malonaldehyde, pyrrole and chlorobenzene as photochemical model systems journal September 2000
The Role of   * Excited States in the Photodissociation of Heteroaromatic Molecules journal June 2006
Experimental probing of conical intersection dynamics in the photodissociation of thioanisole journal July 2010
Photodissociation Dynamics of Phenol: Multistate Trajectory Simulations including Tunneling journal November 2014
Full-dimensional ground- and excited-state potential energy surfaces and state couplings for photodissociation of thioanisole journal February 2017
Improved potential energy surfaces of thioanisole and the effect of upper surface variations on the product distribution upon photodissociation journal November 2018
Full-dimensional three-state potential energy surfaces and state couplings for photodissociation of thiophenol journal October 2019
Energy transfer in collisions of an excited sodium atom with a nitrogen molecule journal July 1967
Molecular dynamics with electronic transitions journal July 1990
Nonadiabatic Dynamics book April 1998
Coherent switching with decay of mixing: An improved treatment of electronic coherence for non-Born–Oppenheimer trajectories journal January 2004
Non-Born−Oppenheimer Molecular Dynamics journal February 2006
Implementation of Coherent Switching with Decay of Mixing into the SHARC Program journal April 2020
A Diabatic Representation Including Both Valence Nonadiabatic Interactions and Spin−Orbit Effects for Reaction Dynamics journal September 2007
Surface hopping trajectory simulations with spin-orbit and dynamical couplings journal December 2012
A general method to describe intersystem crossing dynamics in trajectory surface hopping journal March 2015
Adiabatic States Derived from a Spin-Coupled Diabatic Transformation: Semiclassical Trajectory Study of Photodissociation of HBr and the Construction of Potential Curves for LiBr + journal June 2008
Quantum magneto-electrodynamics of electrons embedded in a photon cavity journal January 2012
Ab initio nonrelativistic quantum electrodynamics: Bridging quantum chemistry and quantum optics from weak to strong coupling journal October 2018
Polariton chemistry: controlling molecular dynamics with optical cavities journal January 2018
Pointer basis of quantum apparatus: Into what mixture does the wave packet collapse? journal September 1981
Decoherence, einselection, and the quantum origins of the classical journal May 2003
Quantum Darwinism journal March 2009
Quantum Limit of Decoherence: Environment Induced Superselection of Energy Eigenstates journal June 1999
Effects of Surface Crossing in Chemical Reactions: The H 3 + System journal May 1971
Diatomics‐in‐molecules potential energy surfaces. II. Nonadiabatic and spin‐orbit interactions journal November 1973
Collisions of F( 2 P 1/2 ) with H 2 journal April 1974
A new diabatic representation of the coupled potential energy surfaces for Na(3 p 2 P )+H 2 →Na(3 s 2 S )+H 2 or NaH+H journal February 1992
Valence bond theory for chemical dynamics journal January 2006
Classical Valence Bond Approach by Modern Methods journal November 2011
On the Construction of Diabatic and Adiabatic Potential Energy Surfaces Based on Ab Initio Valence Bond Theory journal October 2008
Explicit construction of diabatic state and its application to the direct evaluation of electronic coupling journal July 2018
A Novel Valence-Bond-Based Automatic Diabatization Method by Compression journal June 2020
Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory journal February 2017
Diabatic States at Construction (DAC) through Generalized Singular Value Decomposition journal October 2018
Block-Localized Excitation for Excimer Complex and Diabatic Coupling journal December 2020
Diabatization around Conical Intersections with a New Phase-Corrected Valence-Bond-Based Compression Approach journal February 2021
Extracting electron transfer coupling elements from constrained density functional theory journal October 2006
The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics journal March 2010
Constrained Density Functional Theory journal November 2011
On the consequences of nonremovable derivative couplings. I. The geometric phase and quasidiabatic states: A numerical study journal December 1996
Proton-Coupled Electron Transfer versus Hydrogen Atom Transfer: Generation of Charge-Localized Diabatic States journal March 2011
On the nonexistence of strictly diabatic molecular electronic bases journal November 2000
Construction of Diabatic Hamiltonian Matrix from ab Initio Calculated Molecular Symmetry Adapted Nonadiabatic Coupling Terms and Nuclear Dynamics for the Excited States of Na 3 Cluster journal April 2013
A beyond Born–Oppenheimer treatment of C 6 H 6 + radical cation for diabatic surfaces: Photoelectron spectra of its neutral analog using time-dependent discrete variable representation journal March 2021
Characterization of the S 1S 2 conical intersection in pyrazine using ab initio multiconfiguration self‐consistent‐field and multireference configuration‐interaction methods journal January 1994
Construction scheme for regularized diabatic states journal August 2001
Proposal and numerical test of a simple diabatization scheme journal May 1999
Regularized diabatic states and quantum dynamics on intersecting potential energy surfaces journal January 2004
Effects of higher order Jahn-Teller coupling on the nuclear dynamics journal March 2004
Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation journal June 2006
Neural network diabatization: A new ansatz for accurate high-dimensional coupled potential energy surfaces journal November 2018
On the vibronic coupling approximation: A generally applicable approach for determining fully quadratic quasidiabatic coupled electronic state Hamiltonians journal September 2007
Determining quasidiabatic coupled electronic state Hamiltonians using derivative couplings: A normal equations based method journal September 2008
On the determination of optimized, fully quadratic, coupled state quasidiabatic Hamiltonians for determining bound state vibronic spectra journal June 2009
Toward eliminating the electronic structure bottleneck in nonadiabatic dynamics on the fly: An algorithm to fit nonlocal, quasidiabatic, coupled electronic state Hamiltonians based on ab initio electronic structure data journal March 2010
Construction of electronic diabatic states within a molecular orbital scheme journal March 2003
On the representation of coupled adiabatic potential energy surfaces using quasi-diabatic Hamiltonians: A distributed origins expansion approach journal May 2012
Quasi-diabatic representations of adiabatic potential energy surfaces coupled by conical intersections including bond breaking: A more general construction procedure and an analysis of the diabatic representation journal December 2012
Fitting coupled potential energy surfaces for large systems: Method and construction of a 3-state representation for phenol photodissociation in the full 33 internal degrees of freedom using multireference configuration interaction determined data journal January 2014
Construction of Quasi-diabatic Hamiltonians That Accurately Represent ab Initio Determined Adiabatic Electronic States Coupled by Conical Intersections for Systems on the Order of 15 Atoms. Application to Cyclopentoxide Photoelectron Detachment in the Full 39 Degrees of Freedom journal May 2020
Complete Nuclear Permutation Inversion Invariant Artificial Neural Network (CNPI-ANN) Diabatization for the Accurate Treatment of Vibronic Coupling Problems journal August 2020
Diabatization based on the dipole and quadrupole: The DQ method journal September 2014
The DQ and DQΦ electronic structure diabatization methods: Validation for general applications journal May 2016
Semiglobal diabatic potential energy matrix for the N–H photodissociation of methylamine journal June 2020
Molecular Compounds and their Spectra. II journal February 1952
Homogeneous and heterogeneous optical and thermal electron transfer journal May 1968
Metal—lingad and metal—metal coupling elements journal August 1994
Calculation of diabatic states from molecular properties journal August 1978
MCSCF study of the avoided curve crossing of the two lowest 1 Σ + states of LiF journal May 1981
A theoretical study on the mechanism of charge transfer state formation of 4‐( N , N ‐dimethylamino)benzonitrile in an aqueous solution journal June 1990
Generalization of the Mulliken-Hush treatment for the calculation of electron transfer matrix elements journal January 1996
Calculation of electronic coupling matrix elements for ground and excited state electron transfer reactions: Comparison of the generalized Mulliken–Hush and block diagonalization methods journal June 1997
Constructing diabatic states from adiabatic states: Extending generalized Mulliken–Hush to multiple charge centers with Boys localization journal December 2008
Extended Mulliken–Hush Method with Applications to the Theoretical Study of Electron Transfer journal October 2021
Fragment charge difference method for estimating donor–acceptor electronic coupling: Application to DNA π-stacks journal September 2002
Excited state diabatization on the cheap using DFT: Photoinduced electron and hole transfer journal December 2020
Characterization of the Short-Range Couplings in Excitation Energy Transfer journal January 2008
The Electronic Couplings in Electron Transfer and Excitation Energy Transfer journal April 2009
A comparative study of methods for describing non-adiabatic coupling: diabatic representation of the 1Σ+/1Π HOH and HHO conical intersections journal August 1997
The initial and final states of electron and energy transfer processes: Diabatization as motivated by system-solvent interactions journal June 2009
Diabatic Many-Body Expansion: Development and Application to Charge-Transfer Reactions journal February 2021
Communication: Multiple-property-based diabatization for open-shell van der Waals molecules journal March 2016
On the Impact of Singularities in the Two-State Adiabatic to Diabatic State Transformation: A Global Treatment journal September 2019
Quasidiabatic states from a b i n i t i o calculations by block diagonalization of the electronic Hamiltonian: Use of frozen orbitals journal November 1991
Direct construction of diabatic states in the CASSCF approach. Application to the conical intersection of the 1A2 and 1B1 excited states of ozone journal December 1993
Diabatic CASSCF orbitals and wavefunctions journal August 1994
Block diagonalization of the equation-of-motion coupled cluster effective Hamiltonian: Treatment of diabatic potential constants and triple excitations journal June 2014
Internal conversion funnel in benzene and pyrazine: adiabatic and diabatic representation journal February 1993
Exciton Dissociation at Thiophene/Fullerene Interfaces: The Electronic Structures and Quantum Dynamics journal April 2011
Ab initio calculations of autoionizing states using block diagonalization: Collinear diabatic states for dissociative recombination of electrons with journal March 2012
Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces journal March 2016
Construction of Vibronic Diabatic Hamiltonian for Excited-State Electron and Energy Transfer Processes journal December 2017
Propagative block diagonalization diabatization of DFT/MRCI electronic states journal March 2020
Nearly diabatic states by maximization of the non-orthonormal overlap between model-diabatic and MRD-CI wavefunctions journal October 1991
Excitonic couplings between molecular crystal pairs by a multistate approximation journal April 2015
Nonadiabatic scattering of NO off Au 3 clusters: A simple and robust diabatic state manifold generation method for multiconfigurational wavefunctions: Nonadiabatic Scattering of NO off Au 3 Clusters: A Simple and Robust Diabatic State Manifold Generation Method for Multiconfigurational Wavefunctions journal December 2018
A new diabatization scheme for direct quantum dynamics: Procrustes diabatization journal April 2020
Photodissociation dynamics of H2S on new coupled ab initio potential energy surfaces journal September 1999
A quantum chemical determination of diabatic states journal September 1993
Determination of diabatic states through enforcement of configurational uniformity
  • Atchity, Gregory J.; Ruedenberg, Klaus
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 97, Issue 1-4 https://doi.org/10.1007/s002140050236
journal October 1997
On the quasidiabatic character of average natural orbitals journal December 1997
Localized Atomic and Molecular Orbitals journal July 1963
The direct calculation of diabatic states based on configurational uniformity journal January 2001
Direct diabatization of electronic states by the fourfold way. II. Dynamical correlation and rearrangement processes journal September 2002
Extension of the fourfold way for calculation of global diabatic potential energy surfaces of complex, multiarrangement, non-Born–Oppenheimer systems: Application to HNCO(S0,S1) journal April 2003
Direct diabatization of electronic states by the fourfold-way: Including dynamical correlation by multi-configuration quasidegenerate perturbation theory with complete active space self-consistent-field diabatic molecular orbitals journal June 2013
Model space diabatization for quantum photochemistry journal February 2015
MCSCF optimization through combined use of natural orbitals and the brillouin-levy-berthier theorem journal November 1979
Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory journal June 2011
Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients journal August 2011
Direct calculation of coupled diabatic potential-energy surfaces for ammonia and mapping of a four-dimensional conical intersection seam journal March 2006
Improved direct diabatization and coupled potential energy surfaces for the photodissociation of ammonia journal March 2007
Nonadiabatic effects in C–Br bond scission in the photodissociation of bromoacetyl chloride journal November 2006
Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2 Σ + state of OH by molecular hydrogen journal September 2019
Diabatic Molecular Orbitals, Potential Energies, and Potential Energy Surface Couplings by the 4-fold Way for Photodissociation of Phenol journal July 2013
Nonintuitive Diabatic Potential Energy Surfaces for Thioanisole journal August 2015
Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase S N 2 Reaction of Acetate Ion with 1,2-Dichloroethane journal December 2008
Machine Learning Approach to Calculate Electronic Couplings between Quasi-diabatic Molecular Orbitals: The Case of DNA journal October 2021
Diabatization by Machine Intelligence journal September 2020
Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces journal April 2007
Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations journal January 2011
Permutation invariant polynomial neural network approach to fitting potential energy surfaces journal August 2013
A global potential energy surface for the H 2 + OH ↔ H 2 O + H reaction using neural networks journal April 2013
Neural network based quasi-diabatic Hamiltonians with symmetry adaptation and a correct description of conical intersections journal June 2019
Many-Body Permutationally Invariant Polynomial Neural Network Potential Energy Surface for N 4 journal July 2020
Neural Network Based Quasi-diabatic Representation for S 0 and S 1 States of Formaldehyde journal November 2020
Neural Network Representation of Three-State Quasidiabatic Hamiltonians Based on the Transformation Properties from a Valence Bond Model: Three Singlet States of H 3 + journal March 2021
Extending the Representation of Multistate Coupled Potential Energy Surfaces To Include Properties Operators Using Neural Networks: Application to the 1,2 1 A States of Ammonia journal November 2019
Accurate Neural Network Representation of the Ab Initio Determined Spin–Orbit Interaction in the Diabatic Representation Including the Effects of Conical Intersections journal February 2020
Potential Energy Surface for H 3 journal February 1964
Symmetric H 3 : A Semiempirical and Ab Initio Study of a Simple Jahn–Teller System journal December 1968
A new ab initio potential energy surface describing acetylene/vinylidene isomerization journal January 2003
Ab initio molecular dynamics of hydrogen dissociation on metal surfaces using neural networks and novelty sampling journal October 2007
Permutationally invariant potential energy surfaces in high dimensionality journal October 2009
Exclusive Neural Network Representation of the Quasi-Diabatic Hamiltonians Including Conical Intersections journal August 2020
Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization journal November 2009
High-dimensional ab initio potential energy surfaces for reaction dynamics calculations journal January 2011
Global ab initio ground-state potential energy surface of N 4 journal July 2013
A fundamental invariant-neural network representation of quasi-diabatic Hamiltonians for the two lowest states of H 3 journal January 2021
Permutation invariant polynomial neural network approach to fitting potential energy surfaces. IV. Coupled diabatic potential energy matrices journal October 2018
Permutationally Restrained Diabatization by Machine Intelligence journal January 2021
A new permutation-symmetry-adapted machine learning diabatization procedure and its application in MgH 2 system journal December 2021
Quantum-Mechanical Calculation of Inelastic Cross Sections for 1 S 1 → 2 S 3 Excitation Collisions of Ground-State He Atoms with He + Ions journal September 1973
A b i n i t i o treatment of electronically inelastic K+H collisions using a direct integration method for the solution of the coupled‐channel scattering equations in electronically adiabatic representations journal January 1981
Adiabatic and diabatic potential-energy surfaces of the CN(X 2Σ+,A 2Π)Ne complex and nonadiabatic predissociation dynamics journal November 1997
Experimental and Quantum Dynamical Study on an Asymmetric Insertion Reaction: State-to-State Dynamics of O ( D 1 ) + HD ( Σ g + 1 , v ′ = 0 , j ′ = 0 ) → OH ( Π 2 , v ′ ′ , N ′ ′ ) + D ( S 2 ) journal March 2006
Mixed quantum–classical dynamics journal January 1998
A natural decay of mixing algorithm for non-Born–Oppenheimer trajectories journal June 2001
Photodissociation of LiFH and NaFH van der Waals complexes: A semiclassical trajectory study journal November 2001
Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions journal April 2002
Improved treatment of momentum at classically forbidden electronic transitions in trajectory surface hopping calculations journal February 2003
Non-Born–Oppenheimer trajectories with self-consistent decay of mixing journal March 2004
Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules journal July 2012
Direct semiclassical simulation of photochemical processes with semiempirical wave functions journal June 2001
Quasi-Diabatic Representation for Nonadiabatic Dynamics Propagation journal February 2018
Quasi-Diabatic Scheme for Nonadiabatic On-the-Fly Simulations journal October 2019
Accurate and efficient evaluation of transition probabilities at unavoided crossings in ab initio multiple spawning journal October 2015
Electron capture in slow collisions journal June 1958
Theory of Slow Atomic Collisions. I. H 2 + journal June 1965
Theory of electronic transitions in slow atomic collisions journal April 1981
On the form of the adiabatic and diabatic representation and the validity of the adiabatic approximation for X 3 Jahn–Teller systems journal March 1985
Translational factors in eikonal approximation and their effect on channel couplings journal June 1973
Derivative Coupling Elements in Electronically Adiabatic Representations and Their Use in Scattering Calculations book January 1983
Revised Born-Oppenheimer approach and a reprojection method for inelastic collisions journal December 2010
Analytic derivative couplings between configuration-interaction-singles states with built-in electron-translation factors for translational invariance journal December 2011
Surface-hopping modeling of photoinduced relaxation dynamics on coupled potential-energy surfaces journal October 1997
Mixed quantum-classical equilibrium journal March 2005
Mixed quantum-classical equilibrium: Surface hopping journal July 2008
Ultrafast photodynamics of furan journal December 2010
Communication: Standard surface hopping predicts incorrect scaling for Marcus’ golden-rule rate: The decoherence problem cannot be ignored journal November 2011
Efficient and accurate surface hopping for long time nonadiabatic quantum dynamics journal July 2013
Communication: The correct interpretation of surface hopping trajectories: How to calculate electronic properties journal December 2013
Nonadiabatic dynamics of electron transfer in solution: Explicit and implicit solvent treatments that include multiple relaxation time scales journal January 2014
Second-Quantized Surface Hopping journal October 2014
A classical analog for electronic degrees of freedom in nonadiabatic collision processes journal April 1979
A self‐consistent eikonal treatment of electronic transitions in molecular collisions journal June 1983
Time-Dependent Many-Electron Treatment of Electronic Energy and Charge Transfer in Atomic Collisions journal September 1999
Decoherence in Combined Quantum Mechanical and Classical Mechanical Methods for Dynamics as Illustrated for Non-Born–Oppenheimer Trajectories book January 2007
Diabatic Potential Energy Surfaces for Charge-Transfer Processes book January 1992
Ab initio quantum chemistry in the molecular model of atomic collisions journal October 1982
Nonadiabatic Coupling: General Features and Relation to Molecular Properties book January 2003
Diabatic Representation; Methods for the Construction of Diabatic Electronic States book July 2004
The Requisite Electronic Structure Theory To Describe Photoexcited Nonadiabatic Dynamics: Nonadiabatic Derivative Couplings and Diabatic Electronic Couplings journal May 2015
Diabatic models with transferrable parameters for generalized chemical reactions journal April 2017
Diabatic and adiabatic representations: Electronic structure caveats journal March 2019
High-fidelity first principles nonadiabaticity: diabatization, analytic representation of global diabatic potential energy matrices, and quantum dynamics journal January 2021

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