Concordant Mode Approach for Molecular Vibrations

Lahm, Mitchell E.; Kitzmiller, Nathaniel L.; Mull, Henry F.; Allen, Wesley D.; Schaefer, Henry F.

doi:10.1021/jacs.2c11158

Concordant Mode Approach for Molecular Vibrations

Journal Article · 14 December 2022 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.2c11158· OSTI ID:2420725

^[1]; ^[2]; ^[2]; Allen, Wesley D. ^[3]; ^[2]

Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602 United States; OSTI
Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602 United States
Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602 United States; Allen Heritage Foundation, Dickson, Tennessee 37055, United States

Not provided.

Research Organization:: Univ. of Florida, Gainesville, FL (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0018164

OSTI ID:: 2420725

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 51 Vol. 144; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

References (10)

Gaussian-4 theory Curtiss, Larry A.; Redfern, Paul C.; Raghavachari, Krishnan The Journal of Chemical Physics, Vol. 126, Issue 8 https://doi.org/10.1063/1.2436888	journal	February 2007
The generation and use of delocalized internal coordinates in geometry optimization Baker, Jon; Kessi, Alain; Delley, Bernard The Journal of Chemical Physics, Vol. 105, Issue 1 https://doi.org/10.1063/1.471864	journal	July 1996
Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation Curtiss, Larry A.; Raghavachari, Krishnan; Redfern, Paul C. The Journal of Chemical Physics, Vol. 106, Issue 3 https://doi.org/10.1063/1.473182	journal	January 1997
Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives Pulay, Peter; Fogarasi, Geza; Pang, Frank Journal of the American Chemical Society, Vol. 101, Issue 10 https://doi.org/10.1021/ja00504a009	journal	May 1979
Popular Theoretical Methods Predict Benzene and Arenes To Be Nonplanar Moran, Damian; Simmonett, Andrew C.; Leach, Franklin E. Journal of the American Chemical Society, Vol. 128, Issue 29 https://doi.org/10.1021/ja0630285	journal	June 2006
Zero-Cost Estimation of Zero-Point Energies Császár, Attila G.; Furtenbacher, Tibor The Journal of Physical Chemistry A, Vol. 119, Issue 40 https://doi.org/10.1021/acs.jpca.5b07156	journal	September 2015
The puckering inversion barrier and vibrational spectrum of cyclopentene. A scaled quantum mechanical force field algorithm Allen, Wesley D.; Csaszar, Attila G.; Horner, David A. Journal of the American Chemical Society, Vol. 114, Issue 17 https://doi.org/10.1021/ja00043a032	journal	August 1992
The multichannel n -propyl + O ₂ reaction surface: Definitive theory on a model hydrocarbon oxidation mechanism Bartlett, Marcus A.; Liang, Tao; Pu, Liang The Journal of Chemical Physics, Vol. 148, Issue 9 https://doi.org/10.1063/1.5017305	journal	March 2018
The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces Fogarasi, Geza; Zhou, Xuefeng; Taylor, Patterson W. Journal of the American Chemical Society, Vol. 114, Issue 21 https://doi.org/10.1021/ja00047a032	journal	October 1992
On the ab initio determination of higher‐order force constants at nonstationary reference geometries Allen, Wesley D.; Császár, Attila G. The Journal of Chemical Physics, Vol. 98, Issue 4 https://doi.org/10.1063/1.464127	journal	February 1993

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