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Ab initio calculations on m-quinone. The ground state is a triplet

โœ Scribed by Fort, Raymond C.; Getty, Stephen J.; Hrovat, David A.; Lahti, Paul M.; Borden, Weston Thatcher


Book ID
126081745
Publisher
American Chemical Society
Year
1992
Tongue
English
Weight
561 KB
Volume
114
Category
Article
ISSN
0002-7863

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AB initio calculation of the spin dipole
โœ G.R. Williams ๐Ÿ“‚ Article ๐Ÿ“… 1974 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 306 KB

Ab initio results are presented for the spin dipole-dipole interaction in the ground-state linear triplet radicals NCM, CNN and CCO. The relative contributions from the first-order spin di\_pole-dipole interaction and the secondorder spin-orbit interaction, to the observed spin coupling constant in