✦ LIBER ✦

On calculations of intermolecular potentials

✍ Scribed by K. Bhanuprakash; G. V. Kulkarni; Asish K. Chandra

Publisher: John Wiley and Sons
Year: 1986
Tongue: English
Weight: 589 KB
Volume: 7
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540070605

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✦ Synopsis

Ab znitio MO calculations of intermolecular potentials using conventional Gaussian basis set have a tendency to over emphasize binding due to underestimation of exchange repulsion. A modified semiempirical method has been suggested and results are found to be reliable at medium-and long-range separation.

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