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The use of the mulliken approximation in bond-bond pair potentials describing rotational barriers

✍ Scribed by Péter R. Surján

Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
268 KB
Volume
117
Category
Article
ISSN
0009-2614

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✦ Synopsis

Possible sources of the error compensation effect of the Mull&en approximation for 1ocallLBd bond orbItal overlap densities are discussed in terms of Ruedenberg's expansion. The Mullken approximalion has hen applied previously for one-and two-electron imegrals to simplify bond-bond pair potentials which descnbe barriers 10 internal relation around single bonds.

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