CNDO-2 FOR IODINE-CONTAINING MOLECULES

被引：15

作者：

SCHARFENBERG, P

机构：

[1] Institut für Wirkstrofforschung der Akademie der Wissenschaften der DDR

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 65卷 / 02期

关键词：

D O I：

10.1016/0009-2614(79)87070-0

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：

Parameters for iodine were determined which fit into the CNDO/2 standard parametrization. The sp- and spd-CNDO/2 calculations of dipole moments and equilibrium geometries for 37 molecules yielded reasonable overall results. © 1979.

引用

页码：304 / 309

页数：6

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