Field-induced vibrational frequency shifts of CO and CN chemisorbed on Cu(100)

P. S. Bagus; C. J. Nelin; W. Müller; M. R. Philpott; H. Seki

doi:10.1103/PhysRevLett.58.559

Field-induced vibrational frequency shifts of CO and CN chemisorbed on Cu(100)

P. S. Bagus, C. J. Nelin, W. Müller, M. R. Philpott, and H. Seki

Phys. Rev. Lett. 58, 559 – Published 9 February 1987

Abstract

Analysis of ab initio cluster wave functions show that the shifts in the vibrational frequencies of CO/Cu and CN/Cu due to an applied electric field arise dominantly from a Stark effect. The CN bonding is largely ionic while CO has a dative covalent π bond. Consequently the Stark effect mechanisms are significantly different.