Ab initio calculations of the orbital diamagnetic contrrbutions to nuclear spin-spin coupling constants in the first-and second-row hydrides have been performed. The gaussian basis set dependence of this property has been studied and the effects of electron correlation have been investigated\_ The i
A systematics study of the AB initio diamagnetic spin-orbital contribution to calculated spin-spin coupling constants
β Scribed by Gustavo E. Scuseria
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 941 KB
- Volume
- 107
- Category
- Article
- ISSN
- 0301-0104
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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
We present ab initio perturbation calculations of the electronic spinαorbit interaction contributions to indirect spinαspin coupling tensors using linear and quadratic response methods. The effects of both the Fermi-contact and the spinαdipole interactions as well as the one-and two-electron spinαor