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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 56, 1985 - Issue 6
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Original Articles

Two-dimensional, fully numerical molecular calculations

X. Hartree-fock results for He2, Li2, Be2, HF, OH-, N2, CO, BF, NO+ and CN-

, &
Pages 1411-1418 | Received 29 Jul 1985, Accepted 25 Sep 1985, Published online: 23 Aug 2006
 

Abstract

Fully numerical two-dimensional Hartree-Fock calculations are reported for the ground states of the diatomic systems He2, Li2, Be2, HF, OH-, N2, CO, BF, NO+ and CN-. total energies, electric multipole moments and electric field gradients are given. A close agreement with the seminumerical results by McCullough is obtained. High multipole moments, up to Q 10, are reported and compared to LCAO ones. The role of correlation in nuclear quadrupole coupling constants is discussed.

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