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The computation of floating functions and their use in force constant calculations

✍ Scribed by A. C. Hurley

Publisher
John Wiley and Sons
Year
1988
Tongue
English
Weight
463 KB
Volume
9
Category
Article
ISSN
0192-8651

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✦ Synopsis

It is shown how standard computer programs for calculating the equilibrium geometry of a molecule may be adapted to yield floating functions. These functions satisfy the Hellmann-Feynman theorem and so lead to simple electrostatic interpretations of intramolecular forces and vibrations. The theory is illustrated by detailed calculations for the water molecule.

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