The evaluation of matrix elements in the analysis of anharmonic molecular vibrations: Optimized expansions and quadratures | Zendy

Schmidt P. P. | Zendy

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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.

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