𝔖 Bobbio Scriptorium
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Investigation of electron correlation effects on molecular geometries

✍ Scribed by Brian J. Teppen; David M. Miller; Ming Cao; Regina F. Frey; Susan Q. Newton; Frank A. Momany; Michael Ramek; Lothar Schäfer

Book ID
114141895
Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
602 KB
Volume
311
Category
Article
ISSN
0166-1280

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Electron correlation effects on the topography of molecular electrostatic potentials
✍ Sudhir A. Kulkarni 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 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