LI2 GROUND AND EXCITED-STATES BY THE OPEN-SHELL COUPLED-CLUSTER METHOD

被引：54

作者：

KALDOR, U

机构：

[1] School of Chemistry, Sackler Faculty of Exact Sciences, Tel Aviv University

来源：

CHEMICAL PHYSICS | 1990年 / 140卷 / 01期

关键词：

D O I：

10.1016/0301-0104(90)89042-O

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 open-shell coupled-cluster method is used to calculate the potential functions of the nine lowest states of Li2, at internuclear separation of 4≤R≤11 bohr, with a 74-function contracted-Gaussian basis. The usual complete-model-space calculation diverges, and a general, incomplete model space is used. Excellent agreement is obtained with experimentally known molecular constants: equilibrium internuclear separations are accurate to 0.01 Å, dissociation and excitation energies to 0.02 eV, and vibrational constants to 3 cm-1. Possible difficulties in model space structure are discussed. © 1990.

引用

页码：1 / 6

页数：6

共 92 条

[1] ORTHOGONALLY-SPIN-ADAPTED COUPLED-CLUSTER THEORY FOR CLOSED-SHELL SYSTEMS INCLUDING TRI-EXCITED CLUSTERS [J].