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The evaluation of matrix elements in the analysis of anharmonic molecular vibrations: Functional taylor series expansions
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.560530608
Subject(s) - anharmonicity , taylor series , series (stratigraphy) , matrix (chemical analysis) , cartesian coordinate system , gaussian , vibration , computational chemistry , matrix method , physics , chemistry , mathematical analysis , quantum mechanics , mathematics , geometry , paleontology , chromatography , biology , optics
This article presents methods for computing Cartesian Gaussian matrix elements using a Taylor series for general potential energy operators that admit well‐behaved radial derivatives. These operators arise in the analyses of anharmonic vibrations in molecules. Application to the evaluation of matrix elements for hydrogen associated two wells illustrates the method. © 1995 John Wiley & Sons, Inc.