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

Publication date: Available online 11 March 2017 Source:Computational and Theoretical Chemistry Author(s): P. Reinhardt The multi-configurational ansatz of valence-bond theory may serve as basis for calculating intermolecular 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 N2O molecules. Graphical abstract

Source: Computational and Theoretical Chemistry - March 11, 2017 Category: Chemistry Source Type: research