OPEN-SHELL CALCULATION ON MOLECULES WITH ICOSAHEDRAL SYMMETRY

被引：21

作者：

KLIMKO, G ^{[1
]}

MESTECHKIN, M ^{[1
]}

WHYMAN, G ^{[1
]}

机构：

[1] ACAD SCI UKSSR,INST PHYS ORGAN & COAL CHEM,DONETSK 340114,UKRAINE,USSR

来源：

STRUCTURAL CHEMISTRY | 1991年 / 2卷 / 05期

关键词：

D O I：

10.1007/BF00672880

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The ground and excited states of footballene C60 and dodecahedral C20 carbon species and their ions are calculated in the pi-electron approximation by means of Roothaan's open-shell method adjusted for systems of icosahedral symmetry. Ionization potentials and electron affinities are presented. The lowest singlet and triplet transitions of all possible symmetry types of the l(h)-group are obtained for these molecules by a Cl method including all singly excited configurations.

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页码：489 / 492

页数：4

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