Many-body perturbation theory applied to H2

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Abstract

Diagrammatic many-body perturbation theory is applied to the H2 molecule using a discrete basis set composed of Gaussian orbitals. Three different zero-order potentials are tried. Corrections through third order are calculated, and higher orders are estimated. The energy obtained is accurate to about 1 kcal/mole. The technique of partial summation of certain classes of diagrams by denominator shifts is investigated. Dipole polarizabilities and transition moments are also calculated, with an accuracy of 5% or better. The use of the geometric approximation to estimate high-order corrections is discussed.

Original languageEnglish
Pages (from-to)4634-4638
Number of pages5
JournalThe Journal of Chemical Physics
Volume62
Issue number12
DOIs
StatePublished - 1975

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