✦ LIBER ✦

Simplified methods for the ab-initio calculation of van der Waals interactions including exchange

✍ Scribed by Fred Mulder; Petro Geurts; Ad van der Avoird

Publisher: Elsevier Science
Year: 1975
Tongue: English
Weight: 688 KB
Volume: 33
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(75)80140-0

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✦ Synopsis

It is demonstrated on the example of He2 that the W-I der \Vs& energy can b: ca!cullted quit? xcurately by the multistructure valence-bond method usin_s n relatively simple "aEfec;ive excited sb!e" mode!. A simplified procedure for oprimiation of the excited stare orbita!s, bssed on ~vork by hfurrell et nL, is described. The imporiancc ofeschange 3nd chsr~o penetration effects, particularly on ihe dispersion forces, is quantitatively srudied.

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