The contribution of molecular vibrations to calculated spin—spin coupling constants: A comparison of different commonly-used methods
✍ Scribed by J.C. Facelli; R.H. Contreras; G.E. Scuseria; A.R. Engelmann
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 340 KB
- Volume
- 57
- Category
- Article
- ISSN
- 0022-2860
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Ab initio SCF and Cl calculations of the orbital diama:gwtic contribution to nuclear spin-spin coupling constants ha\c been performed for a series of moicculcs containinp multiple bonds. A striking feature of the results is the prediction of consistently large contributions to vicinal (trans) and gc
The authors' magnetic field density functional theory is extended to include electron spin-dependent interactions. Coupling the new theory with traditional spin density functional theory in the local limit yields a linear differential equation for the net spin density. The coefficients in the equat
## Only pomt densI& are sampIed when matnx elements of a delta funclron operator are evaluated Thus, the Ferrm contact contnbution to nuclear spin-spin couphng tensors IS very senslhve IO local ma ccurac~es of the wavefunctloas An alternauve expresslon for the delta function wiuch uses a global re