The A Matrix in Molecular Vibration-Rotation Theory

DOI	Trouver le DOI : https://doi.org/10.1006/jmsp.2000.8268
Auteur	Rechercher : Winnewisser, Brenda; Rechercher : Watson, James¹
Affiliation	Conseil national de recherches du Canada. Institut Steacie des sciences moléculaires du CNRC
Format	Texte, Article
Sujet	Cartesian coordinates; internal coordinates; A matrix; force constants; ab initio force fields
Résumé	Crawford's A matrix in the theory of molecular vibrations is, in a sense, the inverse of Wilson's B matrix, but is not unique because B is rectangular. We consider the general form of A and then use the Eckart conditions to obtain the solution A = M-1BTG-1, which has been widely used. Although the internal-coordinate harmonic force constants F = ATFXA, where FX are the Cartesian force constants, are superficially isotope-dependent, we show that this dependence vanishes. More generally, solutions of the form A = WBT(BWBT)-1, where W is an arbitrary nonsingular square matrix, are shown to give an f matrix that is independent of W.
Date de publication	2001-02
Dans	Journal of Molecular Spectroscopy 205, nº 2 (février 2001) : 227–231.
Numéro NPARC	12338888
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Identificateur de l’enregistrement	ec8f2b7e-eb08-4fc3-88fc-3d6bc809e7e4
Enregistrement créé	2009-09-11
Enregistrement modifié	2020-03-27