A MOLECULAR ORBITAL DESCRIPTION OF TCH92-

被引:15
作者
BASCH, H
GINSBERG, AP
机构
[1] Bell Telephone Laboratories, Inc., Murray Hill, NJ
[2] Ford Scientific Laboratory, Dearborn
关键词
D O I
10.1021/j100724a016
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
A ground-state molecular orbital wave function has been calculated for the TcH92- ion within the full, non-empirical Hartree-Fock-Roothaan formalism in a large gaussian orbital basis. The computed MO's are used to calculate net charges on the atoms, the absolute magnetic shielding at the protons, and the anisotropy in the strictly diamagnetic part of the bulk susceptibility. The calculated shielding is in satisfactory agreement with the experimental value. It is concluded that the hydrogens in TcH92- are almost identical in regard to their electronic environment. The lowest lying band positions, polarizations, and intensities in the electronic absorption spectrum are estimated.
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页码:854 / &
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