LARGE MCHF CALCULATIONS ON THE ELECTRON-AFFINITY OF BORON

被引：38
|
作者：
SUNDHOLM, D [1 ]
OLSEN, J [1 ]
机构：
[1] UNIV LUND, CTR CHEM, S-22100 LUND, SWEDEN
来源：
CHEMICAL PHYSICS LETTERS | 1990年 / 171卷 / 1-2期
关键词：
D O I：
10.1016/0009-2614(90)80049-J
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 electron affinity (EA) of boron is evaluated by large-scale multiconfigurational Hartree-Fock calculations. A newly developed finite-element MCHF program allowing very large CI expansion is used. Systematic studies of the convergence of the electron affinity with respect to the size of the active space are reported. The obtained theoretical value is 0.2668 (30) eV compared to the experimental value of 0.277 (10) eV. © 1990.
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页码：53 / 57
页数：5
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