[A quantum chemical study of pi-back-donation bond and Raman intensity of 1 sigma + electronic state of Pt-CO molecule].
The Raman spectroscopic properties of Pt-CO molecule have been investigated based on the electronic state 1 sigma + determined by the HF and B3LYP methods. The result shows that the calculated stretching vibrational frequencies of the Pt-C and C-O bonds depend on the method and the basis sets used. It indicates that it is important to adopt an appropriate method to describe pi-donation and pi-back-donation bond. The result of the differential Raman scattering cross section for the stretching vibrations of the Pt-C and C-O bond shows that the latter is significantly larger value compared to the former.
Wu
D
D
State Key Laboratory for Physical Chemistry of Solid Surfaces, Department of Chemistry, Xiamen University, 361005 Xiamen.
Xu
X
X
Ren
B
B
Cao
Z
Z
Shi
P
P
Tian
Z
Z
D000327:Adsorption; D002248:Carbon Monoxide / Q000737:chemistry*; D004563:Electrochemistry; D008433:Mathematics; D008958:Models, Molecular; D010984:Platinum / Q000737:chemistry*; D011789:Quantum Theory; D013059:Spectrum Analysis, Raman; D013329:Structure-Activity Relationship; D014732:Vibration
D010984:Platinum; D002248:Carbon Monoxide