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
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.