DOI: 10.1063/1.438727. Semiclassical Gaussian basis set method for molecular vibrational wave functions

Semiclassical Gaussian basis set method for molecular vibrational wave functions

10.1063/1.438727

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We present theory and numerical results for a new method for obtaining eigenfunctions and eigenvalues of molecular vibrational wave functions. The method combines aspects of the semiclassical nature of vibrational motion and variational, ab initio techniques. Localized complex Gaussian wave functions, whose parameters are chosen according to classical phase space criteria are employed in standard numerical basis set diagonalization routines. The Gaussians are extremely convenient as regards construction of Hamiltonian matrix elements, computation of derived properties such as Franck–Condon factors, and interpretation of results in terms of classical motion. The basis set is not tied to any zeroth order Hamiltonian and is readily adaptable to arbitrary smooth potentials of any dimension.

Bibliography

Davis, M. J., & Heller, E. J. (1979). Semiclassical Gaussian basis set method for molecular vibrational wave functions. The Journal of Chemical Physics, 71(8), 3383â3395.

Authors 2

Michael J. Davis (first)
Eric J. Heller (additional)

References 30 Referenced 241

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{'key': '2024020918201531900_r5a', 'first-page': '768', 'volume': '81', 'year': '1974', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1974)
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{'key': '2024020918201531900_r8c', 'first-page': '559', 'volume': '67', 'year': '1971', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1971)
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{'key': '2024020918201531900_r16b', 'first-page': '4999', 'volume': '65', 'year': '1976', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1976)
{'key': '2024020918201531900_r17'}
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Dates

Type	When
Created	22 years, 5 months ago (Feb. 27, 2003, 4:39 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 3:24 p.m.)
Indexed	2 weeks, 6 days ago (Aug. 6, 2025, 8:58 a.m.)
Issued	45 years, 10 months ago (Oct. 15, 1979)
Published	45 years, 10 months ago (Oct. 15, 1979)
Published Print	45 years, 10 months ago (Oct. 15, 1979)

Funders 0

None

BibTeX

@article{Davis_1979, title={Semiclassical Gaussian basis set method for molecular vibrational wave functions}, volume={71}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.438727}, DOI={10.1063/1.438727}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Davis, Michael J. and Heller, Eric J.}, year={1979}, month=oct, pages={3383–3395} }

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