THE ELECTRON-AFFINITY OF NH2 - A RESTRICTED ACTIVE-SPACE SCF MULTIREFERENCE CI-STUDY

被引：4
|
作者：
MERCHAN, M
ROOS, BO
机构：
[1] Department of Theoretical Chemistry, Chemical Centre, S-221 00 Lund
来源：
CHEMICAL PHYSICS LETTERS | 1991年 / 184卷 / 04期
关键词：
D O I：
10.1016/0009-2614(91)85135-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：
Restricted active space (RAS) SCF and multi-reference (MR) CI wavefunctions have been used to compute the electron affinity of NH2. The best calculated value, 0.728 eV, is in good agreement with the experimental value, 0.771 +/- 0.005 eV. The convergence of the theoretical value has been thoroughly checked with respect to a systematic expansion of both the one-electron basis and the reference configuration space.
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页码：346 / 352
页数：7
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