Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization
- Authors:
-
- 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
- Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1226655
- Grant/Contract Number:
- FG02-05ER15694
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Name: Journal of Chemical Physics Journal Volume: 141 Journal Issue: 24; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Han, Huixian, Li, Anyang, and Guo, Hua. Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization. United States: N. p., 2014.
Web. doi:10.1063/1.4904859.
Han, Huixian, Li, Anyang, & Guo, Hua. Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization. United States. https://doi.org/10.1063/1.4904859
Han, Huixian, Li, Anyang, and Guo, Hua. Sun .
"Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization". United States. https://doi.org/10.1063/1.4904859.
@article{osti_1226655,
title = {Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization},
author = {Han, Huixian and Li, Anyang and Guo, Hua},
abstractNote = {},
doi = {10.1063/1.4904859},
journal = {Journal of Chemical Physics},
number = 24,
volume = 141,
place = {United States},
year = {Sun Dec 28 00:00:00 EST 2014},
month = {Sun Dec 28 00:00:00 EST 2014}
}
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https://doi.org/10.1063/1.4904859
https://doi.org/10.1063/1.4904859
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Cited by: 26 works
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Works referenced in this record:
An estimation of the isomerization energy of acetylene
journal, January 1999
- Stanton, John F.; Gauss, Jürgen
- The Journal of Chemical Physics, Vol. 110, Issue 3
Vinylidene-acetylene cation isomerization investigated by large scale ab initio calculations
journal, June 2006
- Boyé-Péronne, Séverine; Gauyacq, Dolores; Liévin, Jacques
- The Journal of Chemical Physics, Vol. 124, Issue 21
A single Lanczos propagation method for calculating transition amplitudes
journal, December 1999
- Chen, Rongqing; Guo, Hua
- The Journal of Chemical Physics, Vol. 111, Issue 22
Vibrational Spectroscopic Database on Acetylene, X̃ 1Σg+ (12C2H2, 12C2D2, and 13C2H2)
journal, September 2003
- Herman, M.; Campargue, A.; El Idrissi, M. I.
- Journal of Physical and Chemical Reference Data, Vol. 32, Issue 3
A new approach toward transition state spectroscopy
journal, January 2013
- Prozument, Kirill; Shaver, Rachel Glyn; Ciuba, Monika A.
- Faraday Discussions, Vol. 163
Full-dimensional quantum dynamics study of vinylidene–acetylene isomerization: a scheme using the normal mode Hamiltonian
journal, January 2011
- Ren, Yinghui; Li, Bin; Bian, Wensheng
- Phys. Chem. Chem. Phys., Vol. 13, Issue 6
Calculating vibrational energies and wave functions of vinylidene using a contracted basis with a locally reorthogonalized coupled two-term Lanczos eigensolver
journal, September 2006
- Tremblay, Jean Christophe; Carrington, Tucker
- The Journal of Chemical Physics, Vol. 125, Issue 9
Neural Networks in Chemical Reaction Dynamics
January 2012
- Raff, Lionel; Komanduri, Ranga; Hagan, Martin
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
- Solina, Stephani Ann B.; O'Brie, Jonathan P.; Field, Robert W.
- The Journal of Physical Chemistry, Vol. 100, Issue 19
A simple and efficient CCSD(T)-F12 approximation
journal, December 2007
- Adler, Thomas B.; Knizia, Gerald; Werner, Hans-Joachim
- The Journal of Chemical Physics, Vol. 127, Issue 22
The vibrational energy pattern in acetylene (IV): Updated global vibration constants for 12C2H2
journal, January 1999
- El Idrissi, M. I.; Liévin, J.; Campargue, A.
- The Journal of Chemical Physics, Vol. 110, Issue 4
Permutationally invariant potential energy surfaces in high dimensionality
journal, October 2009
- Braams, Bastiaan J.; Bowman, Joel M.
- International Reviews in Physical Chemistry, Vol. 28, Issue 4
Pure bending dynamics in the acetylene X̃ 1Σg+ state up to 15 000 cm−1 of internal energy
journal, July 1998
- Jacobson, Matthew P.; O’Brien, Jonathan P.; Silbey, Robert J.
- The Journal of Chemical Physics, Vol. 109, Issue 1
Barrier recrossing in the vinylidene–acetylene isomerization reaction: A five-dimensional ab initio quantum dynamical investigation
journal, November 2001
- Schork, Rainer; Köppel, Horst
- The Journal of Chemical Physics, Vol. 115, Issue 17
Highly excited vibrational states of acetylene: A variational calculation
journal, July 1993
- Sibert, Edwin L.; Mayrhofer, Rudolph C.
- The Journal of Chemical Physics, Vol. 99, Issue 2
Potential Energy Surfaces Fitted by Artificial Neural Networks
journal, March 2010
- Handley, Chris M.; Popelier, Paul L. A.
- The Journal of Physical Chemistry A, Vol. 114, Issue 10
A single Lanczos propagation method for calculating transition amplitudes. II. Modified QL and symmetry adaptation
journal, January 2001
- Chen, Rongqing; Guo, Hua
- The Journal of Chemical Physics, Vol. 114, Issue 4
Numerical pattern recognition analysis of acetylene dispersed fluorescence spectra
journal, May 1998
- O’Brien, Jonathan P.; Jacobson, Matthew P.; Sokol, Jennifer J.
- The Journal of Chemical Physics, Vol. 108, Issue 17
Bending dynamics from acetylene spectra: Normal, local, and precessional modes
journal, December 1996
- Rose, John P.; Kellman, Michael E.
- The Journal of Chemical Physics, Vol. 105, Issue 24
Periodic orbits, bifurcation diagrams and the spectroscopy of C 2 H 2 system
journal, September 1995
- Prosmiti, R.; Farantos, S. C.
- The Journal of Chemical Physics, Vol. 103, Issue 9
Intramolecular vibrational redistribution of energy in the stimulated emission pumping spectrum of acetylene
journal, November 1993
- Jonas, David M.; Solina, Stephani Ann B.; Rajaram, Bhavani
- The Journal of Chemical Physics, Vol. 99, Issue 10
Reduced dimensionality quantum calculations of acetylene↔vinylidene isomerization
journal, April 2002
- Zou, Shengli; Bowman, Joel M.
- The Journal of Chemical Physics, Vol. 116, Issue 15
Full dimensionality quantum calculations of acetylene/vinylidene isomerization
journal, September 2002
- Zou, Shengli; Bowman, Joel M.
- The Journal of Chemical Physics, Vol. 117, Issue 12
Full-dimensional quantum calculation of the vibrational energy levels of hydrogen peroxide (HOOH)
journal, April 2000
- Chen, Rongqing; Ma, Guobin; Guo, Hua
- Chemical Physics Letters, Vol. 320, Issue 5-6
Local mode behavior in the acetylene bending system
journal, January 1999
- Jacobson, Matthew P.; Silbey, Robert J.; Field, Robert W.
- The Journal of Chemical Physics, Vol. 110, Issue 2
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
- Li, Jun; Chen, Jun; Zhang, Dong H.
- The Journal of Chemical Physics, Vol. 140, Issue 4
Study of Unimolecular Reactions by Coulomb Explosion Imaging: The Nondecaying Vinylidene
journal, October 1998
- Levin, J.; Feldman, H.; Baer, A.
- Physical Review Letters, Vol. 81, Issue 16
Vinylidene: a very shallow minimum on the C2H2 potential energy surface
journal, April 1981
- Osamura, Yoshihiro; Schaefer, Henry F.; Gray, Stephen K.
- Journal of the American Chemical Society, Vol. 103, Issue 8
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
- Ervin, Kent M.; Ho, Joe; Lineberger, W. C.
- The Journal of Chemical Physics, Vol. 91, Issue 10
Vibrationally highly excited acetylene as studied by dispersed fluorescence and stimulated emission pumping spectroscopy: Vibrational assignment of the feature states
journal, November 1991
- Yamanouchi, Kaoru; Ikeda, Naru; Tsuchiya, Soji
- The Journal of Chemical Physics, Vol. 95, Issue 9
Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization
journal, November 2009
- Xie, Zhen; Bowman, Joel M.
- Journal of Chemical Theory and Computation, Vol. 6, Issue 1
The 1,2 hydrogen shift: a common vehicle for the disappearance of evanescent molecular species
journal, August 1979
- Schaefer, Henry F.
- Accounts of Chemical Research, Vol. 12, Issue 8
Reaction path Hamiltonian for polyatomic molecules
journal, January 1980
- Miller, William H.; Handy, Nicholas C.; Adams, John E.
- The Journal of Chemical Physics, Vol. 72, Issue 1
Quantum, semiclassical and classical dynamics of the bending modes of acetylene
journal, July 1996
- Sibert, Edwin L.; McCoy, Anne B.
- The Journal of Chemical Physics, Vol. 105, Issue 2
Periodic orbits and bifurcation diagrams of acetylene/vinylidene revisited
journal, May 2003
- Prosmiti, Rita; Farantos, Stavros C.
- The Journal of Chemical Physics, Vol. 118, Issue 18
Efficient quantum calculations of vibrational states of vinylidene in full dimensionality: A scheme with combination of methods
journal, July 2008
- Li, Bin; Bian, Wensheng
- The Journal of Chemical Physics, Vol. 129, Issue 2
Observation of X1A1 vinylidene by photoelectron spectroscopy of the C2H2− ion
journal, September 1983
- Burnett, Susan M.; Stevens, Amy E.; Feigerle, C. S.
- Chemical Physics Letters, Vol. 100, Issue 2
RRKM model of C2H4 dissociation: Heat of formation of vinylidene
journal, June 1989
- Kiefer, J. H.; Sidhu, S. S.; Kumaran, S. S.
- Chemical Physics Letters, Vol. 159, Issue 1
Bifurcation Phase Diagram for C 2 H 2 Bending Dynamics Has a Tetracritical Point with Spectral Patterns †
journal, September 2010
- Tyng, Vivian; Kellman, Michael E.
- The Journal of Physical Chemistry A, Vol. 114, Issue 36
Full-dimensional quantum calculations of vibrational energy levels of acetylene (HCCH) up to 13,000 cm−1
journal, November 2002
- Xu, Dingguo; Li, Guohui; Xie, Daiqian
- Chemical Physics Letters, Vol. 365, Issue 5-6
The infrared-ultraviolet dispersed fluorescence spectrum of acetylene: New classes of bright states
journal, May 2001
- Hoshina, Kennosuke; Iwasaki, Atsushi; Yamanouchi, Kaoru
- The Journal of Chemical Physics, Vol. 114, Issue 17
Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: The atoms B–Ne and Al–Ar
journal, February 2010
- Hill, J. Grant; Mazumder, Shivnath; Peterson, Kirk A.
- The Journal of Chemical Physics, Vol. 132, Issue 5
A potential energy surface for the ground state of acetylene, H 2 C 2 ( [Xtilde] 1 Σ g + )
journal, September 1980
- Carter, S.; Mills, I. M.; Murrell, J. N.
- Molecular Physics, Vol. 41, Issue 1
Calculating energy levels of isomerizing tetra-atomic molecules. II. The vibrational states of acetylene and vinylidene
journal, February 2005
- Kozin, Igor N.; Law, Mark M.; Tennyson, Jonathan
- The Journal of Chemical Physics, Vol. 122, Issue 6
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
- Jacobson, Matthew P.; Jung, Christof; Taylor, Howard S.
- The Journal of Chemical Physics, Vol. 111, Issue 2
A finite basis‐discrete variable representation calculation of vibrational levels of planar acetylene
journal, September 1992
- Bentley, Joseph A.; Wyatt, Robert E.; Menou, Michel
- The Journal of Chemical Physics, Vol. 97, Issue 6
Training feedforward networks with the Marquardt algorithm
journal, January 1994
- Hagan, M. T.; Menhaj, M. B.
- IEEE Transactions on Neural Networks, Vol. 5, Issue 6
Simplified CCSD(T)-F12 methods: Theory and benchmarks
journal, February 2009
- Knizia, Gerald; Adler, Thomas B.; Werner, Hans-Joachim
- The Journal of Chemical Physics, Vol. 130, Issue 5
Acetylene at the Threshold of Isomerization
journal, April 2000
- Jacobson, Matthew P.; Field, Robert W.
- The Journal of Physical Chemistry A, Vol. 104, Issue 14
A Refined Quartic Forcefield for Acetylene: Accurate Calculation of the Vibrational Spectrum
journal, February 1993
- Bramley, M. J.; Carter, S.; Handy, N. C.
- Journal of Molecular Spectroscopy, Vol. 157, Issue 2
Permutation invariant polynomial neural network approach to fitting potential energy surfaces
journal, August 2013
- Jiang, Bin; Guo, Hua
- The Journal of Chemical Physics, Vol. 139, Issue 5
Accurate Quantum Dynamics Study on the Resonance Decay of Vinylidene
journal, June 2011
- Li, Bin; Ren, Yinghui; Bian, Wensheng
- ChemPhysChem, Vol. 12, Issue 13
Electronic Signatures of Large Amplitude Motions: Dipole Moments of Vibrationally Excited Local-Bend and Local-Stretch States of S 0 Acetylene †
journal, September 2006
- Wong, Bryan M.; Steeves, Adam H.; Field, Robert W.
- The Journal of Physical Chemistry B, Vol. 110, Issue 38
Vinylidene: Potential energy surface and unimolecular reaction dynamics
journal, May 1984
- Carrington, Tucker; Hubbard, Lynn M.; Schaefer, Henry F.
- The Journal of Chemical Physics, Vol. 80, Issue 9
Evidence of quantum ergodicity in stimulated emission pumping spectra of acetylene
journal, July 1985
- Sundberg, Robert L.; Abramson, Evan; Kinsey, James L.
- The Journal of Chemical Physics, Vol. 83, Issue 2
Fluorescence and stimulated emission S 1 → S 0 spectra of acetylene: Regular and ergodic regions
journal, July 1985
- Abramson, Evan; Field, Robert W.; Imre, Dan
- The Journal of Chemical Physics, Vol. 83, Issue 2
Discrete-Variable Representations and their Utilization
book, January 2000
- Light, John C.; Carrington, Jr., Tucker
- Advances in Chemical Physics
The bending dynamics of acetylene
journal, July 1996
- McCoy, Anne B.; Sibert, Edwin L.
- The Journal of Chemical Physics, Vol. 105, Issue 2
A nine-dimensional ab initio global potential energy surface for the H 2 O + + H 2 → H 3 O + + H reaction
journal, June 2014
- Li, Anyang; Guo, Hua
- The Journal of Chemical Physics, Vol. 140, Issue 22
A new ab initio potential energy surface describing acetylene/vinylidene isomerization
journal, January 2003
- Zou, Shengli; Bowman, Joel M.
- Chemical Physics Letters, Vol. 368, Issue 3-4
Mode‐selective infrared excitation of linear acetylene
journal, March 1995
- Kaluža, Matjaž; Muckerman, James T.
- The Journal of Chemical Physics, Vol. 102, Issue 10
Anharmonic force field of acetylene
journal, January 1976
- Strey, G.; Mills, I. M.
- Journal of Molecular Spectroscopy, Vol. 59, Issue 1
The Dance of Molecules: New Dynamical Perspectives on Highly Excited Molecular Vibrations
journal, April 2007
- Kellman, Michael E.; Tyng, Vivian
- Accounts of Chemical Research, Vol. 40, Issue 4
Quantum mechanical calculation of resonance tunneling in acetylene isomerization via the vinylidene intermediate
journal, July 1998
- Germann, Timothy C.; Miller, William H.
- The Journal of Chemical Physics, Vol. 109, Issue 1
Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems
journal, November 2013
- Li, Jun; Jiang, Bin; Guo, Hua
- The Journal of Chemical Physics, Vol. 139, Issue 20
Anomalously slow intramolecular vibrational redistribution in the acetylene X̃ 1Σg+ state above 10 000 cm−1 of internal energy
journal, September 1998
- Jacobson, Matthew P.; O’Brien, Jonathan P.; Field, Robert W.
- The Journal of Chemical Physics, Vol. 109, Issue 10
Advances in Chemical Physics
book, January 1999
- Herman, Michel; Lievin, Jacques; Auwera, Jean Vander
Isotope effect in normal-to-local transition of acetylene bending modes
journal, January 2012
- Ma, Jianyi; Xu, Dingguo; Guo, Hua
- The Journal of Chemical Physics, Vol. 136, Issue 1
Full-dimensionality quantum calculations of acetylene–vinylidene isomerization
journal, June 2003
- Zou, Shengli; Bowman, Joel M.; Brown, Alex
- The Journal of Chemical Physics, Vol. 118, Issue 22
Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations
journal, January 2011
- Behler, Jörg
- Physical Chemistry Chemical Physics, Vol. 13, Issue 40
Potential models and local mode vibrational eigenvalue calculations for acetylene
journal, December 1982
- Halonen, L.; Child, M. S.; Carter, S.
- Molecular Physics, Vol. 47, Issue 5
Rotation–vibration interactions in highly excited states of SO 2 and H 2 CO
journal, November 1991
- McCoy, Anne B.; Burleigh, Darin C.; Sibert, Edwin L.
- The Journal of Chemical Physics, Vol. 95, Issue 10
High-Accuracy Estimates for the Vinylidene-Acetylene Isomerization Energy and the Ground State Rotational Constants of :C═CH 2
journal, May 2013
- Lee, Hyunwoo; Baraban, Joshua H.; Field, Robert W.
- The Journal of Physical Chemistry A, Vol. 117, Issue 46
Approximate constants of motion and energy transfer pathways in highly excited acetylene
journal, December 1991
- Kellman, Michael E.; Chen, Gengxin
- The Journal of Chemical Physics, Vol. 95, Issue 11
Ab initio quantum dynamical study of the vinylidene-acetylene isomerization
journal, November 1998
- Schork, R.; Köppel, H.
- Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 100, Issue 1-4
High resolution spectroscopic detection of acetylene–vinylidene isomerization by spectral cross correlation
journal, October 1989
- Chen, Yongqin; Jonas, David M.; Kinsey, J. L.
- The Journal of Chemical Physics, Vol. 91, Issue 7
Vibrational eigenvalues and eigenfunctions for planar acetylene by wave-packet propagation, and its mode-selective infrared excitation
journal, September 1997
- Liu, Li; Muckerman, James T.
- The Journal of Chemical Physics, Vol. 107, Issue 9
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
- Joseph, S.; Varandas, A. J. C.
- The Journal of Physical Chemistry A, Vol. 114, Issue 50
A scaled ab initio potential energy surface for acetylene and vinylidene
journal, August 2003
- Xu, Dingguo; Guo, Hua; Zou, Shengli
- Chemical Physics Letters, Vol. 377, Issue 5-6
Spectroscopy and energetics of the acetylene molecule: dynamical complexity alongside structural simplicity
journal, October 2006
- Orr, Brian J.
- International Reviews in Physical Chemistry, Vol. 25, Issue 4
Six-dimensional quantum calculations of highly excited vibrational energy levels of hydrogen peroxide and its deuterated isotopomers
journal, March 2001
- Chen, Rongqing; Ma, Guobin; Guo, Hua
- The Journal of Chemical Physics, Vol. 114, Issue 11
Spectral Patterns of Chaotic Acetylene †
journal, November 2000
- Rose, John P.; Kellman, Michael E.
- The Journal of Physical Chemistry A, Vol. 104, Issue 45
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
- Park, G. Barratt; Baraban, Joshua H.; Field, Robert W.
- The Journal of Chemical Physics, Vol. 141, Issue 13
Catastrophe map and the role of individual resonances in C2H2 bending dynamics
journal, April 2009
- Tyng, Vivian; Kellman, Michael E.
- The Journal of Chemical Physics, Vol. 130, Issue 14
Long Live Vinylidene! A New View of the H 2 CC: → HC⋮CH Rearrangement from ab Initio Molecular Dynamics
journal, January 2001
- Hayes, Robin L.; Fattal, Eyal; Govind, Niranjan
- Journal of the American Chemical Society, Vol. 123, Issue 4
An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies
journal, August 2013
- Feller, David; Peterson, Kirk A.
- The Journal of Chemical Physics, Vol. 139, Issue 8
Vibrational structure in the vinylidene anion photoelectron spectrum: Closing the gap between theory and experiment
journal, March 1999
- Stanton, John F.; Gauss, Jürgen
- The Journal of Chemical Physics, Vol. 110, Issue 12
Probing highly excited vibrational eigenfunctions using a modified single Lanczos propagation method: Application to acetylene (HCCH)
journal, January 2003
- Xu, Dingguo; Chen, Rongqing; Guo, Hua
- The Journal of Chemical Physics, Vol. 118, Issue 16