Skip to main content
U.S. Department of Energy
Office of Scientific and Technical Information

Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4904859· OSTI ID:1226655
 [1];  [2];  [2]
  1. Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA, School of Physics, Northwest University, Xi’an, Shaanxi 710069, China
  2. Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA
Not Available
Sponsoring Organization:
USDOE
Grant/Contract Number:
FG02-05ER15694
OSTI ID:
1226655
Alternate ID(s):
OSTI ID: 22415426
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 24 Vol. 141; ISSN 0021-9606
Publisher:
American Institute of PhysicsCopyright Statement
Country of Publication:
United States
Language:
English

References (89)

Advances in Chemical Physics book January 1999
Discrete-Variable Representations and their Utilization book January 2000
Accurate Quantum Dynamics Study on the Resonance Decay of Vinylidene journal June 2011
A Refined Quartic Forcefield for Acetylene: Accurate Calculation of the Vibrational Spectrum journal February 1993
Ab initio quantum dynamical study of the vinylidene-acetylene isomerization journal November 1998
Observation of X1A1 vinylidene by photoelectron spectroscopy of the C2H2− ion journal September 1983
Anharmonic force field of acetylene journal January 1976
Full-dimensional quantum calculation of the vibrational energy levels of hydrogen peroxide (HOOH) journal April 2000
Full-dimensional quantum calculations of vibrational energy levels of acetylene (HCCH) up to 13,000 cm−1 journal November 2002
A new ab initio potential energy surface describing acetylene/vinylidene isomerization journal January 2003
A scaled ab initio potential energy surface for acetylene and vinylidene journal August 2003
RRKM model of C2H4 dissociation: Heat of formation of vinylidene journal June 1989
The Dance of Molecules:  New Dynamical Perspectives on Highly Excited Molecular Vibrations journal April 2007
The 1,2 hydrogen shift: a common vehicle for the disappearance of evanescent molecular species journal August 1979
Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization journal November 2009
Long Live Vinylidene! A New View of the H 2 CC:  → HC⋮CH Rearrangement from ab Initio Molecular Dynamics journal January 2001
Vinylidene: a very shallow minimum on the C2H2 potential energy surface journal April 1981
Spectral Patterns of Chaotic Acetylene journal November 2000
Electronic Signatures of Large Amplitude Motions:  Dipole Moments of Vibrationally Excited Local-Bend and Local-Stretch States of S 0 Acetylene journal September 2006
Bifurcation Phase Diagram for C 2 H 2 Bending Dynamics Has a Tetracritical Point with Spectral Patterns journal September 2010
Accurate MRCI and CC Study of the Most Relevant Stationary Points and Other Topographical Attributes for the Ground-State C 2 H 2 Potential Energy Surface journal December 2010
High-Accuracy Estimates for the Vinylidene-Acetylene Isomerization Energy and the Ground State Rotational Constants of :C═CH 2 journal May 2013
Potential Energy Surfaces Fitted by Artificial Neural Networks journal March 2010
Dispersed Fluorescence Spectrum of Acetylene from the à 1 A u Origin:  Recognition of Polyads and Test of Multiresonant Effective Hamiltonian Model for the X̃ State journal January 1996
Acetylene at the Threshold of Isomerization journal April 2000
Full-dimensional quantum dynamics study of vinylidene–acetylene isomerization: a scheme using the normal mode Hamiltonian journal January 2011
Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations journal January 2011
A new approach toward transition state spectroscopy journal January 2013
A nine-dimensional global potential energy surface for NH 4 (X 2 A 1 ) and kinetics studies on the H + NH 3 ↔ H 2 + NH 2 reaction journal January 2014
A single Lanczos propagation method for calculating transition amplitudes. II. Modified QL and symmetry adaptation journal January 2001
The infrared-ultraviolet dispersed fluorescence spectrum of acetylene: New classes of bright states journal May 2001
Six-dimensional quantum calculations of highly excited vibrational energy levels of hydrogen peroxide and its deuterated isotopomers journal March 2001
Barrier recrossing in the vinylidene–acetylene isomerization reaction: A five-dimensional ab initio quantum dynamical investigation journal November 2001
Reduced dimensionality quantum calculations of acetylene↔vinylidene isomerization journal April 2002
Full dimensionality quantum calculations of acetylene/vinylidene isomerization journal September 2002
Vibrational Spectroscopic Database on Acetylene, X̃ 1Σg+ (12C2H2, 12C2D2, and 13C2H2) journal September 2003
Probing highly excited vibrational eigenfunctions using a modified single Lanczos propagation method: Application to acetylene (HCCH) journal January 2003
Periodic orbits and bifurcation diagrams of acetylene/vinylidene revisited journal May 2003
Full-dimensionality quantum calculations of acetylene–vinylidene isomerization journal June 2003
Calculating energy levels of isomerizing tetra-atomic molecules. II. The vibrational states of acetylene and vinylidene journal February 2005
Vinylidene-acetylene cation isomerization investigated by large scale ab initio calculations journal June 2006
Calculating vibrational energies and wave functions of vinylidene using a contracted basis with a locally reorthogonalized coupled two-term Lanczos eigensolver journal September 2006
A simple and efficient CCSD(T)-F12 approximation journal December 2007
Efficient quantum calculations of vibrational states of vinylidene in full dimensionality: A scheme with combination of methods journal July 2008
Catastrophe map and the role of individual resonances in C2H2 bending dynamics journal April 2009
Simplified CCSD(T)-F12 methods: Theory and benchmarks journal February 2009
Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: The atoms B–Ne and Al–Ar journal February 2010
Isotope effect in normal-to-local transition of acetylene bending modes journal January 2012
Reaction path Hamiltonian for polyatomic molecules journal January 1980
Vinylidene: Potential energy surface and unimolecular reaction dynamics journal May 1984
Fluorescence and stimulated emission S 1  →  S 0 spectra of acetylene: Regular and ergodic regions journal July 1985
Evidence of quantum ergodicity in stimulated emission pumping spectra of acetylene journal July 1985
High resolution spectroscopic detection of acetylene–vinylidene isomerization by spectral cross correlation journal October 1989
A study of the singlet and triplet states of vinylidene by photoelectron spectroscopy of H 2 C=C , D 2 C=C , and HDC=C . Vinylidene–acetylene isomerization journal November 1989
Approximate constants of motion and energy transfer pathways in highly excited acetylene journal December 1991
Rotation–vibration interactions in highly excited states of SO 2 and H 2 CO journal November 1991
Vibrationally highly excited acetylene as studied by dispersed fluorescence and stimulated emission pumping spectroscopy: Vibrational assignment of the feature states journal November 1991
A finite basis‐discrete variable representation calculation of vibrational levels of planar acetylene journal September 1992
Highly excited vibrational states of acetylene: A variational calculation journal July 1993
Intramolecular vibrational redistribution of energy in the stimulated emission pumping spectrum of acetylene journal November 1993
Mode‐selective infrared excitation of linear acetylene journal March 1995
Periodic orbits, bifurcation diagrams and the spectroscopy of C 2 H 2 system journal September 1995
The bending dynamics of acetylene journal July 1996
Quantum, semiclassical and classical dynamics of the bending modes of acetylene journal July 1996
Bending dynamics from acetylene spectra: Normal, local, and precessional modes journal December 1996
Vibrational eigenvalues and eigenfunctions for planar acetylene by wave-packet propagation, and its mode-selective infrared excitation journal September 1997
Numerical pattern recognition analysis of acetylene dispersed fluorescence spectra journal May 1998
Pure bending dynamics in the acetylene X̃ 1Σg+ state up to 15 000 cm−1 of internal energy journal July 1998
Quantum mechanical calculation of resonance tunneling in acetylene isomerization via the vinylidene intermediate journal July 1998
Anomalously slow intramolecular vibrational redistribution in the acetylene X̃ 1Σg+ state above 10 000 cm−1 of internal energy journal September 1998
The vibrational energy pattern in acetylene (IV): Updated global vibration constants for 12C2H2 journal January 1999
An estimation of the isomerization energy of acetylene journal January 1999
Local mode behavior in the acetylene bending system journal January 1999
Vibrational structure in the vinylidene anion photoelectron spectrum: Closing the gap between theory and experiment journal March 1999
State-by-state assignment of the bending spectrum of acetylene at 15 000 cm −1 : A case study of quantum-classical correspondence journal July 1999
A single Lanczos propagation method for calculating transition amplitudes journal December 1999
Permutation invariant polynomial neural network approach to fitting potential energy surfaces journal August 2013
An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies journal August 2013
Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems journal November 2013
Quantum and quasi-classical dynamics of the OH + CO → H + CO 2 reaction on a new permutationally invariant neural network potential energy surface journal January 2014
A nine-dimensional ab initio global potential energy surface for the H 2 O + + H 2 → H 3 O + + H reaction journal June 2014
Full dimensional Franck-Condon factors for the acetylene à 1 A u —X̃ Σg+1 transition. II. Vibrational overlap factors for levels involving excitation in ungerade modes journal October 2014
A potential energy surface for the ground state of acetylene, H 2 C 2 ( [Xtilde] 1 Σ g + ) journal September 1980
Potential models and local mode vibrational eigenvalue calculations for acetylene journal December 1982
Spectroscopy and energetics of the acetylene molecule: dynamical complexity alongside structural simplicity journal October 2006
Permutationally invariant potential energy surfaces in high dimensionality journal October 2009
Neural Networks in Chemical Reaction Dynamics January 2012
Study of Unimolecular Reactions by Coulomb Explosion Imaging: The Nondecaying Vinylidene journal October 1998
Training feedforward networks with the Marquardt algorithm journal January 1994

Similar Records

Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization
Journal Article · Sat Dec 27 23:00:00 EST 2014 · Journal of Chemical Physics · OSTI ID:22415426

Quantum Dynamics of Vinylidene Photodetachment on an Accurate Global Acetylene-Vinylidene Potential Energy Surface
Journal Article · Wed Jul 22 20:00:00 EDT 2015 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:1201000

Absorption Spectra of Acetylene, Vinylidene, and Their Deuterated Isotopologues on Ab Initio Potential Energy and Dipole Moment Surfaces
Journal Article · Sun Apr 21 20:00:00 EDT 2019 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:1598422

Related Subjects