THEORETICAL-STUDY OF THE LOW-LYING ELECTRONIC STATES OF THE CALI MOLECULE

被引：19

作者：

ALLOUCHE, AR ^{[1
]}

AUBERTFRECON, M ^{[1
]}

机构：

[1] UNIV LYON 1,F-69622 VILLEURBANNE,FRANCE

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 222卷 / 05期

关键词：

D O I：

10.1016/0009-2614(94)00371-8

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：

Results of a theoretical study on the electronic structure of all the molecular states of CaLi dissociating into the six lowest limits Ca+Li are reported. The method used involves effective pseudopotentials for Ca and Li, a configuration interaction calculation for the three valence electrons by the algorithm CIPSI and core polarization potentials for both atoms. Spectroscopic constants have been calculated for bound states, almost all previously unstudied.

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页码：524 / 528

页数：5

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