Résumé
Relations between ab initio Hartree-Fock non-singlet instabilities and electric dipole polarizabilities have been investigated by studying the H2 dissociation using the minimal STO-3G and Sadlej polarized atomic basis sets. Particular attention is paid to the effects of including the electron correlation via unrestricted Hartree-Fock, Møller-Plesset, configuration interaction, and coupled cluster techniques.
langue originale | Anglais |
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Pages (de - à) | 93-104 |
Nombre de pages | 12 |
journal | Journal of Molecular Structure: THEOCHEM |
Volume | 332 |
Numéro de publication | 1-2 |
Etat de la publication | Publié - 20 févr. 1995 |