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Title: An exact variational method to calculate rovibrational spectra of polyatomic molecules with large amplitude motion

Journal Article · · The Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4961642· OSTI ID:1310832
ORCiD logo [1]
  1. Division of Chemistry, Department of Energy and Photon Sciences, Brookhaven National Laboratory, Upton, New York 11973-5000, USA
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Sponsoring Organization:
USDOE
OSTI ID:
1310832
Journal Information:
The Journal of Chemical Physics, Journal Name: The Journal of Chemical Physics Vol. 145 Journal Issue: 8; ISSN 0021-9606
Publisher:
American Institute of PhysicsCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 16 works
Citation information provided by
Web of Science

References (76)

General formulation of the vibrational kinetic energy operator in internal bond-angle coordinates journal October 1999
Rovibrational Hamiltonians for general polyatomic molecules in spherical polar parametrization. I. Orthogonal representations journal January 2000
Full-dimensional quantum dynamics study of the H 2 + C 2 H → H + C 2 H 2 reaction on an ab initio potential energy surface journal May 2016
A general rigorous quantum dynamics algorithm to calculate vibrational energy levels of pentaatomic molecules journal August 2009
Converged quantum dynamics calculations of vibrational energies of CH4 and CH3D using an ab initio potential journal October 2004
Two-layer Lanczos iteration approach to molecular spectroscopic calculation journal November 2002
Vibrational energy levels of CH5+ journal December 2008
The discrete variable representation of a triatomic Hamiltonian in bond length–bond angle coordinates journal September 1992
Unitary quantum time evolution by iterative Lanczos reduction journal November 1986
A variational method for the calculation of spin-rovibronic energy levels of triatomic molecules with three interacting electronic states journal November 2000
Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach journal February 2009
Permutationally invariant potential energy surfaces in high dimensionality journal October 2009
Potential optimized discrete variable representation journal March 1992
Global Analytical Potential Hypersurface for Large Amplitude Nuclear Motion and Reactions in Methane II. Characteristic Properties of the Potential and Comparison to Other Potentials and Experimental Information † journal April 2004
Vector parametrization of the N-atom problem in quantum mechanics. I. Jacobi vectors journal June 1998
Theoretical Methods for Rovibrational States of Floppy Molecules journal October 1989
Molecular potential energy surfaces by interpolation journal June 1994
Vibrational transition moments of CH4 from first principles journal September 2013
Non-Hermitian Quantum Mechanics book May 2011
Variational quantum approaches for computing vibrational energies of polyatomic molecules journal August 2008
Sur une transformation des équations différentielles de la dynamique journal January 1868
An exact variational method to calculate vibrational energies of five atom molecules beyond the normal mode approach journal August 2002
Highly accurate potential-energy and dipole moment surfaces for vibrational state calculations of methane journal February 2006
Structural and thermochemical properties of the hydroxymethyl (CH2OH) radical: A high precision ab initio study journal November 2003
An iteration method for the solution of the eigenvalue problem of linear differential and integral operators journal October 1950
Vibrational energy levels of the simplest Criegee intermediate (CH 2 OO) from full-dimensional Lanczos, MCTDH, and MULTIMODE calculations journal August 2015
Phase space optimization of quantum representations: Direct-product basis sets journal September 1999
Generalized discrete variable approximation in quantum mechanics journal February 1985
Contracted basis Lanczos methods for computing numerically exact rovibrational levels of methane journal August 2004
A simple method for the derivation of exact quantum‐mechanical vibration–rotation Hamiltonians in terms of internal coordinates journal March 1995
Higher-order diagrammatic vibrational coupled-cluster theory journal October 2015
Multi-layer Lanczos iteration approach to calculations of vibrational energies and dipole transition intensities for polyatomic molecules journal January 2015
A General Variational Algorithm to Calculate Vibrational Energy Levels of Tetraatomic Molecules journal July 2002
The derivation of vibration-rotation kinetic energy operators, in internal coordinates journal May 1987
Variational quantum mechanical and active database approaches to the rotational-vibrational spectroscopy of ketene, H 2 CCO journal September 2011
On the variational computation of a large number of vibrational energy levels and wave functions for medium-sized molecules journal August 2009
Analytical treatment of Coriolis coupling for three-body systems journal January 2005
Computing rovibrational levels of methane with curvilinear internal vibrational coordinates and an Eckart frame journal March 2013
Full-dimensional quantum calculations of vibrational spectra of six-atom molecules. I. Theory and numerical results journal February 2004
Quantum dynamics with sparse grids: A combination of Smolyak scheme and cubature. Application to methanol in full dimensionality journal February 2014
The Jacobi–Wilson method: A new approach to the description of polyatomic molecules journal February 2001
New ideas for using contracted basis functions with a Lanczos eigensolver for computing vibrational spectra of molecules with four or more atoms journal October 2002
Vector parametrization of the N -body problem in quantum mechanics: Polyspherical coordinates journal May 1992
Erratum to: Accelerating the calculation of the rovibrational energies of tetraatomic molecules using a two-layer Lanczos algorithm [Chem. Phys. Lett. 365 (2002) 189–196.] journal January 2003
Permutation invariant polynomial neural network approach to fitting potential energy surfaces journal August 2013
Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: Excited state tunneling splittings in malonaldehyde journal February 2012
Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates journal April 2013
Toward large scale vibrational configuration interaction calculations journal September 2009
Full-Dimensional Quantum Calculations of Vibrational Levels of NH 4 + and Isotopomers on An Accurate Ab Initio Potential Energy Surface journal April 2016
The bending dynamics of acetylene journal July 1996
Application of SCF-SI theory to vibrational motion in polyatomic molecules journal April 1979
A general discrete variable method to calculate vibrational energy levels of three‐ and four‐atom molecules journal December 1993
An accurate quartic force field for formaldehyde journal January 1996
Calculating vibrational spectra with sum of product basis functions without storing full-dimensional vectors or matrices journal May 2014
Vibrational Configuration Interaction Using a Tiered Multimode Scheme and Tests of Approximate Treatments of Vibrational Angular Momentum Coupling: A Case Study for Methane journal April 2013
6D vibrational quantum dynamics: Generalized coordinate discrete variable representation and (a)diabatic contraction journal July 2000
Using experimental data and a contracted basis Lanczos method to determine an accurate methane potential energy surface from a least squares optimization journal October 2014
Lebedev discrete variable representation journal November 2007
Advances in Chemical Physics book January 1999
Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. II. Infrared spectrum and vibrational dynamics journal November 2007
Automatic derivation and evaluation of vibrational coupled cluster theory equations journal December 2009
Vibrational energy levels for CH4 from an ab initio potential journal March 2001
A coherent discrete variable representation method for multidimensional systems in physics journal April 2005
An efficient method for energy levels calculation using full symmetry and exact kinetic energy operator: Tetrahedral molecules journal March 2015
Exact and constrained kinetic energy operators for polyatomic molecules: The polyspherical approach journal November 2009
MULTIMODE: A code to calculate rovibrational energies of polyatomic molecules journal July 2003
Polyspherical parametrization of an N-atom system: Principles and applications journal January 2005
The rotational levels of the ground vibrational state of formaldehyde journal April 1997
Accelerating the calculation of the rovibrational energies of tetraatomic molecules using a two-layer Lanczos algorithm journal October 2002
Variational properties of the discrete variable representation: Discrete variable representation via effective operators journal August 2012
Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4(X 1A1)→OH(X 2Π)+CH3(X 2A2″) journal September 2002
Efficient generation of sum-of-products representations of high-dimensional potential energy surfaces based on multimode expansions journal March 2016
Effective hamiltonian theory: an intermediate representation method for the wave operator calculation journal July 1987
Spherical top data system (STDS) software for the simulation of spherical top spectra journal March 1998
Rotational and vibrational energy levels of methane calculated from a new potential energy surface journal January 2011
Theoretical studies of the tunneling splitting of malonaldehyde using the multiconfiguration time-dependent Hartree approach journal June 2011

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