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.
Origine | Fichiers produits par l'(les) auteur(s) |
---|
Loading...