Abstract
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.
Full Text
Submitted Version (
Free)
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call