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An investigation into the use of expansion methods in the calculation of chemical shifts and diamagnetic susceptibilities
Author(s) -
Emanuel R. V.
Publication year - 1974
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560080509
Subject(s) - diamagnetism , laguerre polynomials , dipole , perturbation theory (quantum mechanics) , exponent , chemistry , perturbation (astronomy) , magnetic dipole , magnetic field , physics , atom (system on chip) , quantum mechanics , atomic physics , condensed matter physics , linguistics , philosophy , computer science , embedded system
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.