Evaluation of MNDO approximation in quantum-chemical calculations of anisotropic hyperfine coupling tensors in free radicals

被引：4
作者：
Chuvylkin, ND
Tokmachev, AM
机构：
[1] ND Zelinskii Organ Chem Inst, Moscow 117913, Russia
[2] Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119899, Russia
来源：
RUSSIAN CHEMICAL BULLETIN | 1999年 / 48卷 / 12期
关键词：
ESR; free radicals; anisotropic hyperfine coupling constants; quantum-chemical calculations;
D O I：
10.1007/BF02498262
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The MNDO approximation was tested for applicability in quantum-chemical calculations of anisotropic hyperfine coupling tensors using the same set of 17 free radicals as that used previously in evaluating a new procedure for quantum-chemical estimates of constants of isotropic hyperfine coupling with protons in the framework of the same approach.
引用
收藏
页码：2216 / 2221
页数：6
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