Etude variationnelle d'une double perturbation. Application au calcul des constantes de couplage entre spins nucleaires |
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| Authors: | Hoarau Jean Paviot Jacques |
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| Institution: | (1) Laboratoire de Chimie Théorique-sUniversité de Nancy I, 54037 Nancy;(2) (Equipe de Recherche Associee N 22 au C.N.R.S) Interactions Moléculaires, France |
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| Abstract: | The calculation of molecular electronic polarizability tensor components is presented in the CNDO approximation using several methods, on one hand a perturbation calculation, on the other hand a variational method. Results obtained on thirty molecules are used to compare these methods and to discuss their usefulness. |
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| Keywords: | Polarizability tensor components |
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