THE EVALUATION OF MATRIX-ELEMENTS IN THE ANALYSIS OF ANHARMONIC MOLECULAR VIBRATIONS - OPTIMIZED EXPANSIONS AND QUADRATURES

Authors
SCHMIDT PP
Citation
Pp. Schmidt, THE EVALUATION OF MATRIX-ELEMENTS IN THE ANALYSIS OF ANHARMONIC MOLECULAR VIBRATIONS - OPTIMIZED EXPANSIONS AND QUADRATURES, International journal of quantum chemistry, 53(6), 1995, pp. 663-677
Citations number
21
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
53
Issue
6
Year of publication
1995
Pages
663 - 677
Database
ISI
SICI code
0020-7608(1995)53:6<663:TEOMIT>2.0.ZU;2-T
Abstract
This article presents methods for computing matrix elements with Carte sian Gaussian wave functions of potential energy operators that depend on functions of the form (r - r0)n exp[-a(r - r0)] as well as matrix elements of the class of polynomial many-body potentials developed by Murrell et al. The matrix elements arise in the analyses of anharmonic vibrations in molecules. (C) 1995 John Wiley & Sons, Inc.