Semiclassical rotation-vibration energies for a triatomic molecule: H2O

Bobby G. Sumpter; Gregory S. Ezra

doi:10.1016/0009-2614(87)80911-9

Semiclassical rotation-vibration energies for a triatomic molecule: H₂O

Bobby G. Sumpter, Gregory S. Ezra

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

We report primitive semiclassical rotation-vibrational energy levels for a triatomic molecule, H₂O, with inclusion of all three vibrational degrees of freedom. Both the Lai-Hagstrom and Hoy-Bunker potential surfaces are used. Vibrational and rotational actions are calculated using the fast Fourier transform Sorbie-Handy method. Overall, encouraging agreement with the quantum variational results of Chen, Maessen, and Wolfsberg is found.

Original language	English
Pages (from-to)	142-146
Number of pages	5
Journal	Chemical Physics Letters
Volume	142
Issue number	3-4
DOIs	https://doi.org/10.1016/0009-2614(87)80911-9
State	Published - Dec 11 1987
Externally published	Yes

Funding

This work was supported by NSF Grant CHE-8410685. Computations reported here were performed in part on the Cornell National Supercomputer Facility, which is supported in part by the NSF and IBM Corporation. GSE acknowledges partial support of the Alfred P. Sloan Foundation.

Funders	Funder number
National Science Foundation	CHE-8410685
Alfred P. Sloan Foundation
International Business Machines Corporation

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10.1016/0009-2614(87)80911-9

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abstract = "We report primitive semiclassical rotation-vibrational energy levels for a triatomic molecule, H2O, with inclusion of all three vibrational degrees of freedom. Both the Lai-Hagstrom and Hoy-Bunker potential surfaces are used. Vibrational and rotational actions are calculated using the fast Fourier transform Sorbie-Handy method. Overall, encouraging agreement with the quantum variational results of Chen, Maessen, and Wolfsberg is found.",

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AB - We report primitive semiclassical rotation-vibrational energy levels for a triatomic molecule, H2O, with inclusion of all three vibrational degrees of freedom. Both the Lai-Hagstrom and Hoy-Bunker potential surfaces are used. Vibrational and rotational actions are calculated using the fast Fourier transform Sorbie-Handy method. Overall, encouraging agreement with the quantum variational results of Chen, Maessen, and Wolfsberg is found.

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Semiclassical rotation-vibration energies for a triatomic molecule: H₂O

Abstract

Funding

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