✦ LIBER ✦

Integrated spatial electron populations in molecules: Application to simple molecules

✍ Scribed by John B. Collins; Andrew Streitwieser Jr

Publisher: John Wiley and Sons
Year: 1980
Tongue: English
Weight: 521 KB
Volume: 1
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540010111

No coin nor oath required. For personal study only.

✦ Synopsis

The electron projection function P(r, z ) = S p b , y, Z) dy is used to evaluate charge transfer and covalency in two series of molecules, LiX and CH3X (X = Li, BeH, BH2, CH3, NH2, OH, and F), with wavefunctions derived from STO-3G, 4-31G, and, in some cases, 6-31* ab initio calculations. The precision of the method and comparison with Mulliken populations analysis are described. Particular attention is given to CH3Li which by our criteria is wholly ionic.

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