✦ LIBER ✦

An Ab Initio calculation of the spin dipole-dipole parameters for methylene

✍ Scribed by Stephen R. Langhoff; Ernest R. Davidson

Publisher: John Wiley and Sons
Year: 1973
Tongue: English
Weight: 816 KB
Volume: 7
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560070413

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✦ Synopsis

Abstract

The electron spin dipole‐dipole interaction in CH~2~ has been calculated as a function of bond angle with configuration‐interaction wave functions built from contracted gaussianlobe basis functions. The values D = 0.781 cm^−1^ and E = 0.050 cm^−1^ were obtained for the spin dipole‐dipole contribution to these parameters for the best CI wave function at the equilibrium geometry. The angular dependence of D shows that the assumption of perfect orbital following is not valid. Based on previous estimates of the spin‐orbit contribution to D, the total D is estimated to be 0.9 ± 0.1 cm^−1^ which is higher than the current experimental value 0.76 ± 0.02 cm^−1^.

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