Interpretation of quadrupole coupling constants in imidazole using ab initio m.o. field gradient calculations
โ Scribed by Chester T. O'Konski; John W. Jost
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 821 KB
- Volume
- 58
- Category
- Article
- ISSN
- 0022-2860
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The generalised polarisabilities describing the response to an applied field of the electric field gradients at the nuclei of BrCl are calculated ab initio using the correlated CCSD(T) method with relativistic corrections estimated by the Douglas-Kroll 'no-pair' model. The magnitudes of 86.9 and 42.
The deuterium quadrupole coupling constant and asymmetry parameter in heavy water were determined using ab initio SCF calculations. Snapshots from a molecular dynamics simulation were used to give liquid water cluster configurations and the influence of simulation parameters on the quadrupole coupli