K. Hermann, P.S. Bagus
Physical Review B
Two major contributions to the shift of the CO stretch vibrational frequency between free CO and chemisorbed CO/Cu(100) are identified. The overlap and consequent repulsion between the CO and metal orbitals leads to an increase in the frequency. The metal charge donation and dative bonding to CO 2π* leads to a decrease. © 1985.
K. Hermann, P.S. Bagus
Physical Review B
P.S. Bagus, A.J. Freeman, et al.
International Journal of Quantum Chemistry
K. Hermann, P.S. Bagus
Physical Review B
M. Seel, P.S. Bagus
Physical Review B