November 15, 2016 (v1)
Publication
Ab initio self-consistent field and complete active space self-consistent field cluster-model wave functions have been obtained for a CO-Pt4 cluster model simulating the atop interaction of CO on Pt(111). The origin of the vibrational shift between free and chemisorbed CO has been investigated by means of the constrained space orbital variation...
Uploaded on: December 5, 2022