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A method for molecular correlation energy calculations. Application to the determination of dissociation energies of diatomic and polyatomic molecules

par Liévin, Jacques ;Breulet, Jacques ;Verhaegen, Georges
Référence Theoretica chimica acta, 60, 4, page (339-353)
Publication Publié, 1981-07

Article révisé par les pairs

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Résumé :

A simple and economical method for molecular correlation energy calculations is developed. In this method, the internal part of the correlation energy is calculated by means of a CI in a minimal basis set and the non-internal part (semi-internal and all-external) is evaluated using an original "atoms-in-molecule" method. It is successfully applied to the determination of dissociation energies of some diatomic (H2, NH, C2, CN, N2, CO, NO, O2, F2) and polyatomic (H2O, N2O, CO2, N3H, CH2N2, CH2CO, C2N2) molecules. The results are compared to those obtained using very elaborate variational methods. © 1981 Springer-Verlag.