Semi-empirical calculations of the magnetic properties of condensed hydrocarbons. Part 2

1 January 1972

journal article
research article
Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics

Vol. 68, 1825-1832
https://doi.org/10.1039/f29726801825

Abstract

Coupled Hartree-Fock perturbation theory is used to evaluate the contributions of ring currents to magnetic properties of condensed hydrocarbons. It is shown that this method applies to large molecules as well, and agreement between theory and experiment is quite satisfactory. The problem of gauge invariance is also discussed.

Keywords

SATISFACTORY
PERTURBATION
AGREEMENT
INVARIANCE
FOCK
HARTREE
CONDENSED HYDROCARBONS
MAGNETIC PROPERTIES

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