✦ LIBER ✦

An investigation into the use of expansion methods in the calculation of chemical shifts and diamagnetic susceptibilities

✍ Scribed by R. V. Emanuel

Publisher: John Wiley and Sons
Year: 1974
Tongue: English
Weight: 416 KB
Volume: 8
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560080509

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✦ Synopsis

Abstract

The chemical shift and the diamagnetic susceptibility of the hydrogenic atom with magnetic dipole and origin of the external magnetic field vector potential noncoincident with the hydrogenic nucleus have been calculated from perturbation theory using a set of expansion functions whose radial parts are single exponent associated Laguerre functions. In contrast to hydrogenic expansion functions these functions give rapid convergence to the exact values of the second‐order energy summations when centred at the hydrogenic nucleus. The rate of convergence is fairly insensitive to the choice of expansion function exponent.

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