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INDO molecular orbital calculation of anisotropic hyperfine coupling constants

✍ Scribed by David L. Beveridge; James W. McIver Jr.

Publisher
Elsevier Science
Year
1969
Tongue
English
Weight
270 KB
Volume
4
Category
Article
ISSN
0009-2614

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✦ Synopsis

The calculation of electron-nuclear hyperfine tensors for free radicals using Ih'Df3 molecular orbital theory is discussed, tog&her w&h some illustrative results on radicsloid derivatives of malonic acid,

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β€œMixed basis” calculation of hyperfine c
β€œMixed basis” calculation of hyperfine coupling constants
✍ D.B. Cook; A. Hinchliffe; P. Palmieri πŸ“‚ Article πŸ“… 1969 πŸ› Elsevier Science 🌐 English βš– 216 KB

A recently developed method of non-empirical wave-function calculation is applied to the calculation of ESR hyperfine coupling constants. In particular the effect of d orbitals on the computed values of these constants is investigated for I%$--and H2S'. In this note, we wish to report the use of the