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
Semi-empirical calculations of the magnetic properties of condensed hydrocarbons. Part 2 / Lazzeretti, Paolo; F., Taddei. - In: JOURNAL OF THE CHEMICAL SOCIETY. FARADAY TRANSACTIONS II. - ISSN 0300-9238. - STAMPA. - 68:(1972), pp. 1825-1832.
Semi-empirical calculations of the magnetic properties of condensed hydrocarbons. Part 2.
LAZZERETTI, Paolo;
1972
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 discussedPubblicazioni consigliate
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