𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The calculation of nuclear spin coupling constants from Ab Initio wavefunctions

✍ Scribed by N.S Ostlund; M.D Newton; J.W McIver Jr.; J.A Pople


Publisher
Elsevier Science
Year
1969
Weight
249 KB
Volume
1
Category
Article
ISSN
0022-2364

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Nitrogen nuclear quadrupole coupling con
✍ E. Kochanski; J.M. Lehn; B. Levy πŸ“‚ Article πŸ“… 1969 πŸ› Elsevier Science 🌐 English βš– 278 KB

The nuclear quadrupole coupling components, the asymmetry parameter and the orientation of the corresponding principal axis system have been computed for the nitrogen nucleus in heterocyclic molecules, from a6 inifio wavefunctions using Gaussian basis sets. The results are discussed in terms of wave

Ab initio UHF calculations of hyperfine
✍ T.A. Claxton; D. McWilliams; N.A. Smith πŸ“‚ Article πŸ“… 1970 πŸ› Elsevier Science 🌐 English βš– 193 KB

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