Ab initio SCF calculations for azulene and naphthalene

被引：103
作者：
Buenker, R. J.
Peyerimhoff, S. D.
机构：
[1] Department of Chemistry, University of Nebraska, Lincoln
[2] Institut für Theoretische Physík. Justus Liebig Universität, Lohn
来源：
CHEMICAL PHYSICS LETTERS | 1969年 / 3卷 / 01期
关键词：
D O I：
10.1016/0009-2614(69)80014-X
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：
Ab initio SCF MO calculations for the C10H8 isomers azulene and naphthalene have been carried aut using a basis set of gaussian expansions of near Hartree-Fock AO's. Ionization potentials. bond orders and charge densities for the ground and two doubly excited states of these molecules are discussed.
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页码：37 / 42
页数：6
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