A REPARAMETRIZATION OF CNDO METHOD .I. HYDROCARBONS

被引：120
作者：
FISCHER, H
KOLLMAR, H
机构：
[1] Max-Planck-Institut für mediziniscbe Forschung, Heidelberg, 6900
来源：
THEORETICA CHIMICA ACTA | 1969年 / 13卷 / 03期
关键词：
D O I：
10.1007/BF01171763
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 empirical evaluation of the core matrix elements in the CNDO method is modified and the parameters are adjusted to give optimal values for heats of atomization, bond lengths, bond angles and force constants. © 1969 Springer-Verlag.
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页码：213 / &
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