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.
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页码：264 / 268
页数：5
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