SYMMETRY PROPERTIES OF THE INTERNAL COORDINATE SPACE DERIVED FROM ITS METRICAL TENSOR (G MATRIX).
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Date
1969
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Ohio State University
Abstract
In the present paper it is shown that the G matrix provides directly: 1) the point group to which the molecule belongs (characters of the irreducible representations); 2) the separation into symmetry species of the symmetry coordinates derived, as already discussed$^{1}$ by diagonalization of the G matrix; and 3) the symmetry properties of the potential energy matrix. On the basis of this method a program has been written which, given the G matrix as input, computes the properly factorized G and V. F. F. Z matrices. The method may also be extended to chain molecules.
Description
$^{1}$ M. Gussoni, G. Zerbi, J. Mol. Spectry, 26, 485 (1968).
Author Institution: Istituto di Chimica dell Macromolecole, c/o Istituto Chimica Industriale
Author Institution: Istituto di Chimica dell Macromolecole, c/o Istituto Chimica Industriale