ABINITIO CI STUDY OF CN+ - IDENTITY OF THE GROUND-STATE

被引：12

作者：

HA, TK

机构：

[1] Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, Zurich

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 66卷 / 02期

关键词：

D O I：

10.1016/0009-2614(79)85025-3

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 configuration interaction calculations for some low-lying electronic states (1Σ+, 1II, 3II and 3Σ-) have been carried out and potential energy curves are reported for internuclear distances near equilibrium. The calculated result shows that the 3Π state is the ground state, lying about 0.41 eV below the 1Σ+ state. The 3Π-1Π separation is predicted to be 0.82 eV. The calculated results are compared with both experimental and previous theoretical studies. © 1979.

引用

页码：317 / 320

页数：4

共 13 条

[1]

BARSUHN J, 1971, Z NATURFORSCH A, V27, P1031

[2]

Davidson E. R., COMMUNICATION

[3] THE SPECTRUM OF THE CN+ MOLECULE [J].