THE 2-SIGMA+-2-PI SEPARATION IN KO

被引：16

作者：

BAUSCHLICHER, CW

PARTRIDGE, H

DYALL, KG

机构：

[1] NASA,AMES RES CTR,MOFFETT FIELD,CA 94035

[2] ELORET INST,PALO ALTO,CA 94303

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 199卷 / 3-4期

基金：

美国国家航空航天局;

关键词：

D O I：

10.1016/0009-2614(92)80110-W

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：

The 2SIGMA+-2PI separation in KO is investigated using large basis sets and high levels of correlation treatment. Relativistic effects are included at the Dirac-Fock level and reduce the separation only slightly. The basis set superposition error is considered in detail. On the basis of these calculations, our best estimate places the 2PI3/2 state about 200 cm-1 above the ground 2SIGMA+ state in agreement with our previous estimate.

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收藏

页码：225 / 228

页数：4

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