Molecular-orbital representation of repulsive potential surfaces: An analysis of the neon dihydride wavefunction

Publication Type:

Journal Article

Authors:

Source:

The Journal of Chemical Physics, Volume 46, Number 6, p.2317-2323 (1967)

URL:

https://www.scopus.com/inward/record.uri?eid=2-s2.0-36849109987&doi=10.1063%2f1.1841039&partnerID=40&md5=eae1ad1e31cf6a6788dbcec102f185cd

Abstract:

A variety of wavefunctions are constructed for the neon dihydride molecule. The Hartree-Fock wavefunction is decomposed into its constituent valence-bond structures and the effects of the orbital constraints are analyzed. The constraints imposed by writing this wavefunction as a single determinant may render the molecular-orbital method incapable of distinguishing between attractive and repulsive potential surfaces.