The calculation of molecular spin-rotation constants
✍ Scribed by Ronald D. Brown; Martin Head-Gordon
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 473 KB
- Volume
- 105
- Category
- Article
- ISSN
- 0301-0104
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## 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
The variation-perturbation method, employing an explicitly correlated basis set in the form of Gaussian functions with exponential correlation factors, has been used to calculate the paramagnelic component of the nuclear magnetic shielding and the electronic contribution to the spin-rotation constan