Double perturbation calculation of the Jgem nuclear spin-spin coupling constant of methane
✍ Scribed by Claudette Barbier; Didier Gagnaire; Gaston Berthier; Bernard Levy
- Publisher
- Elsevier Science
- Year
- 1971
- Weight
- 736 KB
- Volume
- 5
- Category
- Article
- ISSN
- 0022-2364
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📜 SIMILAR VOLUMES
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
## Abstract We present calculations of indirect nuclear spin–spin coupling constants in large molecular systems, performed using density functional theory. Such calculations, which have become possible because of the use of linear‐scaling techniques in the evaluation of the Coulomb and exchange‐cor
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