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Valence bond calculation of nuclear spin-spin coupling constants. 2. Coupled valence bond perturbation theory

✍ Scribed by Kirtman, Bernard.; Kirtley, Kathryn Barr.


Book ID
118214272
Publisher
American Chemical Society
Year
1979
Tongue
English
Weight
342 KB
Volume
83
Category
Article
ISSN
0022-3654

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πŸ“œ SIMILAR VOLUMES


Self-consistent perturbation theory calc
✍ V. Galasso πŸ“‚ Article πŸ“… 1973 πŸ› Elsevier Science 🌐 English βš– 198 KB

The rmg proton-proton couplmg constants of thlophene and 14 monosubstltuted derrvatwes have been calculated usmg the perturbed SCF INDO method The results reproduce satlsfactorlly signs, magmtudes and some trends of the experunental values, but the mternal order of long-range constants In the 3-subs