Relativistic theory of nuclear spin-spin coupling in molecules
✍ Scribed by P. Pyykkō
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 578 KB
- Volume
- 22
- 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
Nuclear spin coupling constants are calculated using approximate SCF wavehmctions and a finite perturbation method. The results reproduce many of the experimental features and trends of coupIing constants for carbon and hydrogen. We are developing a simple theoretical method