Non-expanded dispersion and induction energies, and damping functions, for molecular interactions with application to HF-He

Abstract

The evaluation of second order non-expanded dispersion and induction energies, and the associated damping functions, for interactions involving molecules is discussed with emphasis placed on using the time-dependent coupled Hartree-Fock method. Results are given for the HF-He interaction for all individual partial wave non-expanded dispersion and induction energies varying asymptotically for large R through O(R ^-8) and O(R ^-10) respectively and for most of the individual dispersion energies varying as R ^-9 and R ^-10. They are used to illustrate various features of charge overlap effects and the damping functions for molecular interactions, which are considerably more complicated than for atom-atom interactions.

Additional information

Notes on contributors

Peter J. Knowles

Associated with the Centre for Interdisciplinary Studies in Chemical Physics, University of Western Ontario

William J. Meath

Associated with the Centre for Interdisciplinary Studies in Chemical Physics, University of Western Ontario