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.

引用

页码：37 / 42

页数：6

共 15 条

[11] The comparative energetic states of azulenic and naphthalenic nuclei [J].