Computational study of the spectroscopic constants of the ground state of the As-2 molecule

被引：12

作者：

Mochizuki, Y ^{[1
]}

Tanaka, K ^{[1
]}

机构：

[1] UNIV ELECTROCOMMUN,DIV NAT SCI,CHOFU,TOKYO 182,JAPAN

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 274卷 / 1-3期

关键词：

D O I：

10.1016/S0009-2614(97)00655-6

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：

Spectroscopic constants of the ground state of the As, molecule have been evaluated using a series of complete active space self-consistent-field and second-order configuration interaction calculations with all-electron basis jets. Angular correlation is found to contribute significantly to the dissociation energy. The calculation with a set of [8s6p3d2flg] basis functions gives 3.58 eV for the dissociation energy. in contrast to the experimental value of 3.99 eV. (C) 1997 Elsevier Science B.V.

引用

页码：264 / 268

页数：5

共 24 条

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