Indeterminancy of the potential matrix in redundant coordinates |
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Authors: | P Groner HsH Günthard |
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Institution: | Laboratory for Physical Chemistry, Swiss Federal Institute of Technology, Universitätstrasse 22, CH-8006 Zurich, Switzerland |
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Abstract: | The use of redundant internal coordinates in vibrational problems leads to an indeterminate potential matrix. Two formulations are given which express the indeterminancy by sets of arbitrary parameters. All potential matrices related by these formulations within a given set of internal coordinates lead to the same vibrational eigenvalues and eigenvectors. The indeterminancy is illustrated by examples and by possible application in practical normal coordinate analysis. |
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