An ab initio calculation of 14n quadrupole coupling constants
โ Scribed by M. Barber; S.M. Hayne; A. Hinchliffe
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 376 KB
- Volume
- 62
- Category
- Article
- ISSN
- 0022-2860
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Ab iw?ioUIIF calculations using a minimal basis set of orbitals for the radicals H.-,S, H9S', NHzi, =+, cn3and NH7 predict the h)Terfine coupling constants to all nuclei with a consiCknt rr&urac-lf SCP ato6ic orbital: are used. Recently [l] it has been suggested that there is generally poor agreemen
SCF MO CIICUIXIO~S at the 6.31G\*\* level of approumauon are reporred for 'H and "N eleclrx licld gradients III HCN--HCN. HCN-HF, and CH3CN.m.HF dlmers, wth emphasis on the configurational dependence oi these quantitxs in (HCN),. In compxaon wth available experimental nuclcm qu3drupolar coupling con