## Abstract INDO parameterized calculations of ^n^__J__(^19^F^15^N) are reported where __n__=1, 2, 3, 4 and 5. The calculations are performed within the sum‐over‐states perturbation and self‐consistent perturbation frameworks. In general, satisfactory agreement between both sets of calculated resul
MBOHO calculations of carbon-nitrogen nuclear spin-spin coupling constants
✍ Scribed by Zhen-Min Hu; Chang-Guo Zhan
- Publisher
- John Wiley and Sons
- Year
- 1995
- Tongue
- English
- Weight
- 223 KB
- Volume
- 33
- Category
- Article
- ISSN
- 0749-1581
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📜 SIMILAR VOLUMES
## Abstract Sum‐over‐states perturbation and self‐consistent perturbation calculations of ^__n__^__J__(CC) using standard INDO parameters are discussed. Calculated values of ^1^__J__(OC) for acetone are reported. In general it seems that the sum‐over‐states calculations are the more reliable. The i
## 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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