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Harmonic oscillator basis functions and Gaussian model potentials for the analysis of anharmonic vibrations *
Author(s) -
Schmidt P. P.
Publication year - 2001
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10046
Subject(s) - anharmonicity , basis (linear algebra) , harmonic oscillator , gaussian , basis function , quantum , quantum mechanics , harmonic , vibration , physics , quantum harmonic oscillator , potential energy , statistical physics , classical mechanics , mathematics , geometry
Potential energy surfaces are mapped onto expansions in Gaussian basis functions in order to examine vibrational anharmonicity in molecules; the Gaussian expansions are constructed to take many‐body effects into account. Subsequent quantum mechanical analyses using harmonic oscillator basis sets are carried out. The appropriate matrix elements needed for the analyses follow using Talmi transformations and several standard integrals involving harmonic oscillator basis functions. Local anharmonicity can be explored with relatively modest expansions of the potential energy surfaces. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001