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The effect of penetration on the multipole and multistreak expansions of molecular electrostatic potentials

โœ Scribed by M. Berrondo; S. W. Eggleston; E. G. Larson


Publisher
John Wiley and Sons
Year
1989
Tongue
English
Weight
690 KB
Volume
36
Category
Article
ISSN
0020-7608

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โœ Sudhir A. Kulkarni ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 421 KB

The effect of the inclusion of electron correlation at the MP2 level on the MESP topography is investigated. The change is analyzed in terms of the MESP value as well as eigenvalues at the critical point (CP). The pi-bond and lone-pair minima become more shallow and flat, and all the CPs indicating