𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The effect of correlation on the nuclear magnetic shielding constants in atomic systems

✍ Scribed by A. Mazziotti

Publisher
Elsevier Science
Year
1970
Tongue
English
Weight
213 KB
Volume
5
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

It is shown that accurate estimates of the true nuclenr magnetic shieIding constsnts in atoms czn be obtained with considerable ease from spproximate Hartree-Fock values. Extension of this estimation procedure to molecular systems is discussed.

* Aided by a research grant tu The Johns Hopkins

University from the N&titi,onal Science Foundation. ** The anlv restriction on P is that the resu!tingHX has its eigekfunction in t'ne Hifbert space.

πŸ“œ SIMILAR VOLUMES

Systematic investigation on the geometri
Systematic investigation on the geometric dependence of the calculated nuclear magnetic shielding constants
✍ Ying Zhang; Xin Xu; Yijing Yan πŸ“‚ Article πŸ“… 2008 πŸ› John Wiley and Sons 🌐 English βš– 151 KB

## Abstract We perform a systematic examination on the dependence of the calculated nuclear magnetic shielding constants on the chosen geometry for a selective set of density functional methods of B3LYP, PBE0, and OPBE. We find that the OPBE exchange‐correlation functional performs remarkably well

The nuclear magnetic shielding and spin-
The nuclear magnetic shielding and spin-rotation constants of the hydrogen molecule
✍ Jacek Komasa; Jacek Rychlewski; William T. Raynes πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 435 KB

The variation-perturbation method, employing an explicitly correlated basis set in the form of Gaussian functions with exponential correlation factors, has been used to calculate the paramagnelic component of the nuclear magnetic shielding and the electronic contribution to the spin-rotation constan