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The evaluation of matrix elements in the analysis of anharmonic molecular vibrations: Optimized expansions and quadratures
Author(s) -
Schmidt P. P.
Publication year - 1995
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.560530609
Subject(s) - anharmonicity , matrix (chemical analysis) , cartesian coordinate system , gaussian , vibration , wave function , matrix method , class (philosophy) , molecule , physics , computational chemistry , potential energy , chemistry , quantum mechanics , classical mechanics , mathematics , geometry , computer science , chromatography , artificial intelligence , optics
This article presents methods for computing matrix elements with Cartesian Gaussian wave functions of potential energy operators that depend on functions of the form ( r − r 0 ) n exp[−a( r − r 0 )] 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. © 1995 John Wiley & Sons, Inc.