๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Ab initio calculation of magnetic susceptibilities and screening constants using gauge invariant Gaussian orbitals

โœ Scribed by G. Boucekkine-Yaker; A. Boucekkine; M. Zaucer; G. Berthier

Publisher
John Wiley and Sons
Year
1983
Tongue
English
Weight
146 KB
Volume
23
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

โœฆ Synopsis

Abstract

The magnetic susceptibility and screening constant tensors are calculated using an ab initio finite perturbation SCF method, with gauge invariant Gaussian orbitals. The isoelectronic BH BeH^โˆ’^, and CH^+^ molecules have been studied. The calculated values for BH are relatively different from those obtained by other methods. The CH^+^ molecule seems to exhibit a stronger temperature independent paramagnetism than BH, while the BeH^โˆ’^ molecule would be diamagnetic. The screening constants of the heavy atom of these molecules present a similar variation.

๐Ÿ“œ SIMILAR VOLUMES

Gauge invariant gaussian orbitals and th
Gauge invariant gaussian orbitals and the ab initio calculation of diamagnetic susceptibility for molecules
โœ G. G. Hall ๐Ÿ“‚ Article ๐Ÿ“… 1973 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 440 KB

## Abstract It is shown that gauge terms can be introduced into the Gaussian functions used as the basis functions for an __ab initio__ calculation of the energy of a molecule in the presence of a uniform magnetic field so that all the integrals become independent of the origin of the vector potent