ELECTRIC POLARIZABILITIES, MAGNETIC-SUSCEPTIBILITIES AND DISPERSION COEFFICIENTS FOR HYDROCARBONS .1. MOLECULAR VALUES

被引：18

作者：

YOFFE, JA

机构：

[1] Department of Mathematics, University of Nottingham, University Park, NG7 2RD, Nottingham

来源：

THEORETICA CHIMICA ACTA | 1979年 / 51卷 / 02期

关键词：

Dispersion coefficients; Electric polarizabilities; Frost model; Hydrocarbons; Magnetic susceptibilities;

D O I：

10.1007/BF00554095

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Frost-model wavefunctions for CH4, C2H6, cyclo-C3H6, C2H4, C2H2, allene, transbutadiene and benzene are given using experimental rather than optimized geometries. Results for electric polarizabilities and magnetic susceptibilities are computed using several different optimizations, and results are in good agreement with experiment. Dispersion coefficients C6, C8 and C10 are given for all pair interactions, as are values for γ3, the three-body interaction, and d4, a retardation correction term, for several interacting species. Results should be fairly reliable. © 1979 Springer-Verlag.

引用

页码：107 / 119

页数：13

共 27 条

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