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Topography of approximate molecular electrostatic potentials

✍ Scribed by Karl Jug; Christian Kölle


Book ID
112906931
Publisher
Indian Academy of Sciences,Royal Society of Chemistry
Year
1994
Tongue
English
Weight
794 KB
Volume
106
Category
Article
ISSN
0253-4134

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## Abstract The electrostatic potential is calculated, in the LCAO framework, through Mulliken's approximation. An extremely simplified form of the potential expression is obtained, with a degree of accuracy comparable to a full __ab initio__ treatment. Other related possible simplifications are al

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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