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Integrated spatial electron populations in molecules: Application to simple molecules (1980)

Collins, John B. ; Streitwieser, Andrew

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 1 (1980), S. 81-87

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ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: The electron projection function P(x, z) = ∫ ρ(x, 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.

Additional Material: 5 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/jcc.540010111

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