Original scientific paper

Theoretical Study of 14N, 17O, and 19F Hyperfine Coupling Constants

Cheng Chen ; Institute of Applied Chemistry, Chung-Cheng Institute of Technology, Ta-Hsi, Taoyuan, Taiwan 33509, Republic of China
Li- Hwa Lu ; Institute of Applied Chemistry, Chung-Cheng Institute of Technology, Ta-Hsi, Taoyuan, Taiwan 33509, Republic of China

Abstract

The IH hyperfine coupling constants of free radicals and ions have been successfully studied by our newly modified s-p·separation type INDO-MO method->, and the most of our calculated coupling constants are significantly better than the corresponding results of the conventional INDO-MO method.
The nuclear hyperfine coupling constant is assumed to be directly proportional to the 2s spin density for the cases of elements nitrogen, oxygen and fluorine. Linear correlation study between spin densities and the isotropic hyperfine coupling constants of 14N,170 and 19Fhave been carried out for the related free radicals and ions. In the 170 and 19Fcases, both our results are better than the corresponding resu1ts of the conventional INDO-MO mcthod." The statistical results of 14Ncase are quitesimilar to the corresponding results of Pople et al.

Keywords

Hrčak ID:

175844

URI

https://hrcak.srce.hr/175844

Publication date:

25.2.1990.

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