Charge Distributions and Chemical Effects. VII. AbInitio Population Analyses of Alkanes-Reference-Cited by-同舟云学术

Charge Distributions and Chemical Effects. VII. AbInitio Population Analyses of Alkanes

Published:1974-08-01 Issue:15 Volume:52 Page:2772-2777
ISSN:0008-4042
Container-title:Canadian Journal of Chemistry
language:en
Short-container-title:Can. J. Chem.

Author:

Kean Gérard,Fliszár Sándor

Abstract

STO-3G calculations are presented for methane, ethane, propane, isobutane, neopentane, ethylene, and benzene. Optimized geometries were used; all K and L shell exponents were optimized for each molecule until stable charge distributions were obtained. The marked influence of full optimization on calculated charges is discussed in comparison both with selected GTO results and with "chemical expectancy."

Publisher

Canadian Science Publishing

Subject

Organic Chemistry,General Chemistry,Catalysis

Link

http://www.nrcresearchpress.com/doi/pdf/10.1139/v74-404

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