Ab initio configuration interaction calculations of ground state and lower excited states of Zn-2 using optimized Slater-type wavefunctions

被引：7

作者：

Aguado, A ^{[1
]}

delaVega, JMG ^{[1
]}

Miguel, B ^{[1
]}

机构：

[1] UNIV AUTONOMA MADRID,FAC CIENCIAS,DEPT QUIM FIS APLICADA,E-28049 MADRID,SPAIN

来源：

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | 1997年 / 93卷 / 01期

关键词：

D O I：

10.1039/a604618e

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：

Potential-energy curves for the ground state and lower excited states of the Zn-2 dimer have been calculated. They are obtained using the MRDCI procedure and employing Slater basis sets, previously optimized at the SCF level for excited states of the Zn atom. The spectroscopic constants and excitation energies for the bound states of Zn-2 have been compared with experimental as well as other theoretical results.

引用

页码：29 / 32

页数：4

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