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Local spin-density calculations of anisotropic hyperfine constants in oriented free radicals

✍ Scribed by Frank W. Kutzler; C.T. White; Michael Cook

Publisher: Elsevier Science
Year: 1988
Tongue: English
Weight: 537 KB
Volume: 147
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(88)85096-6

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✦ Synopsis

The isotropic and anisotropic proton hypertine tensors in malonic and glutaconic acid radicals have been calculated from first principles, using the spin-polarized discrete variational Xa method (DVM). The calculated values are found to be in good agreement ( 5 20%) with the results of ESR and ENDOR experiments. The sensitivity of the hypertine Constants to molecular conformation has been examined by calculations at several different geometries.

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