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Redundant coordinates in harmonic force-field calculations

Mills, I. (1969) Redundant coordinates in harmonic force-field calculations. Chemical Physics Letters, 3 (5). pp. 269-271. ISSN 0009-2614

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To link to this article DOI: 10.1016/0009-2614(69)80226-5

Abstract/Summary

Redundancy relations between vibrational coordinates may be linear (as for rectilinear coordinates used in deriving a G matrix), or non-linear (as for curvilinear coordinates used in formulating model force fields). It is shown that geometrically defined internal coordinates are necessarily curvilinear. Hence it is shown that linear force constants can occur in model force field calculations involving redundant coordinates, in disagreement with the recent proposal of Gussoni and Zerbi.

Item Type:Article
Refereed:Yes
Divisions:Faculty of Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:7362
Publisher:Elsevier

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