STUDY OF THE SEMI-EMPIRICAL HAM-3 MO METHOD

被引：48
作者：
CHONG, DP
机构：
[1] Department of Chemistry, University of British Columbia, Vancouver, British Columbia, V6T 1W5
来源：
THEORETICA CHIMICA ACTA | 1979年 / 51卷 / 01期
关键词：
HAM/3; method;
D O I：
10.1007/BF02399130
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 semiempirical HAM/3 molecular orbital method, recently proposed by Åsbrink and coworkers, is studied. The speed and accuracy are confirmed by computations of vertical ionization potentials of some small molecules, sixteen 22-electron molecules, and the carbazole molecule. The negative comments of de Bruijn are examined and found to be partly valid but generally overcritical. Other aspects of HAM/3 are also discussed. © 1979, Springer-Verlag. All rights reserved.
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页码：55 / 64
页数：10
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