Coordenadas cartesianas moleculares a partir da geometria dos modos normais de vibração Molecular cartesian coordinates from vibrational normal modes geometry

A simple method to obtain molecular Cartesian coordinates as a function of vibrational normal modes is presented in this work. The method does not require the definition of special matrices, like the F and G of Wilson, neither of group theory. The Eckart's conditions together with the diagonali...

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Bibliographic Details
Published in:Química nova 2007-04, Vol.30 (2), p.497-500
Main Authors: Emílio Borges, João Pedro Braga, Jadson Cláudio Belchior
Format: Article
Language:English
Subjects:
Cartesian coordinates
normal modes
vibrational analysis
Online Access:Get full text
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Summary:A simple method to obtain molecular Cartesian coordinates as a function of vibrational normal modes is presented in this work. The method does not require the definition of special matrices, like the F and G of Wilson, neither of group theory. The Eckart's conditions together with the diagonalization of kinetic and potential energy are the only required expressions. This makes the present approach appropriate to be used as a preliminary study for more advanced concepts concerning vibrational analysis. Examples are given for diatomic and triatomic molecules.
ISSN:0100-4042
1678-7064
DOI:10.1590/S0100-40422007000200046