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

被引：0
作者：
N. D. Chuvylkin
A. M. Tokmachev
机构：
[1] Russian Academy of Sciences,N. D. Zelinsky Institute of Organic Chemistry
[2] M. V. Lomonosov Moscow State University,Department of Chemistry
来源：
Russian Chemical Bulletin | 1999年 / 48卷
关键词：
ESR; free radicals; anisotropic hyperfine coupling constants; quantumchemical calculations;
D O I：
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中图分类号：
学科分类号：
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.
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页码：2216 / 2221
页数：5
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