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Spin—dipolar interactions in polyatomic molecules. Ab initio computations with gaussian orbitals

✍ Scribed by G.L. Bendazzoli; P. Palmieri; M.L. Sink

Publisher
Elsevier Science
Year
1976
Tongue
English
Weight
574 KB
Volume
38
Category
Article
ISSN
0009-2614

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✦ Synopsis

A comptrter program has been developed to evaluate spin-spin mntrk clc~ncnts and zero-field spIitting constants of poiyatomic molecules. The computational proccdurc, based on the spin-spin density function fornxlism developed by XlcWceny and hlizunc~ and on the IISL! of gaussim atomic orbit:lls is described. Even with B very lirnitcd orbital basis reasonably accurate WIUCS of the finestructure canstants are nbtaincd for a number of casx.

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