Computation of the energy levels of large-amplitude low-frequency vibrations. Comparison of the prediagonalized harmonic basis and the prediagonalized distributed Gaussian basis

Authors
Meinander, N Laane, J
Citation
N. Meinander et J. Laane, Computation of the energy levels of large-amplitude low-frequency vibrations. Comparison of the prediagonalized harmonic basis and the prediagonalized distributed Gaussian basis, J MOL STRUC, 569(1-3), 2001, pp. 1-24
Citations number
15
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE
ISSN journal
00222860 → ACNP
Volume
569
Issue
1-3
Year of publication
2001
Pages
1 - 24
Database
ISI
SICI code
0022-2860(20010719)569:1-3<1:COTELO>2.0.ZU;2-F
Abstract
The formalism involved in the solution of the Schrodinger equation for two- dimensional vibrational potential energy surfaces for large-amplitude low-f requency motions is reviewed. The performance of two different bases, the p rediagonalized harmonic basis (PHB) and the prediagonalized distributed Gau ssian basis (PDGB), is investigated. The calculated energy levels obtained with the two basis sets are in excellent agreement with one another. (C) 20 01 Elsevier Science BN. All rights reserved.