A MODIFIED HUCKEL METHOD FOR CALCULATING RING CURRENT CONTRIBUTIONS TO DIAMAGNETIC SUSCEPTIBILITIES OF CONJUGATED HYDROCARBONS

被引：25

作者：

AMOS, AT

ROBERTS, HGF

机构：

[1] Department of Mathematics, The University, Nottingham

来源：

THEORETICA CHIMICA ACTA | 1969年 / 13卷 / 05期

关键词：

D O I：

10.1007/BF00527017

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：

SCF calculations of the ring current contributions to the diamagnetic susceptibilities of certain conjugated hydrocarbons are compared with the Hückel values. It is shown that discrepancies arise because of the inherent inability of the Hückel formalism to allow for two-electron terms in the Hamiltonian. A modified Hückel scheme is proposed which rectifies this omission while still retaining the fundamental simplicity of the theory. © 1969 Springer-Verlag.

引用

页码：421 / &

共 22 条

[1]

AMOS AT, IN PRESS

[2]

AMOS AT, 1966, STRUCTURE HYPERFINE, P283

[3] *CALCUL QUANTIQUE DE LANISOTROPIE DIAMAGNETIQUE DES MOLECULES ORGANIQUES .3. HYDROCARBURES AROMATIQUES COMPLEXES [J].