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Article Dans Une Revue Computational and Theoretical Chemistry Année : 2017

A possible valence-bond approach to symmetry-adapted perturbation theory

Résumé

The multi-configurational ansatz of valence-bond theory may serve as basis for calculating in-termolecular interaction energies in a non-orthogonal basis. We look in the present contribution at the possibility to obtain the 1st-order electrostatic interactions from breathing-orbital valence-bond densities, and the 2nd-order dispersion energy from dipole-dipole interactions. The discussion is based on numerical results for the interaction of two N 2 O molecules.
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hal-01490423 , version 1 (15-03-2017)

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P. Reinhardt. A possible valence-bond approach to symmetry-adapted perturbation theory. Computational and Theoretical Chemistry, 2017, ⟨10.1016/j.comptc.2017.03.008⟩. ⟨hal-01490423⟩
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