title: [A quantum chemical study of pi-back-donation bond and Raman intensity of 1 sigma + electronic state of Pt-CO molecule].
abstract: 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.
authors.affiliation: State Key Laboratory for Physical Chemistry of Solid Surfaces, Department of Chemistry, Xiamen University, 361005 Xiamen.
authors.forename: D
authors.initials: D
authors.lastname: Wu
authors.forename: X
authors.initials: X
authors.lastname: Xu
authors.forename: B
authors.initials: B
authors.lastname: Ren
authors.forename: Z
authors.initials: Z
authors.lastname: Cao
authors.forename: P
authors.initials: P
authors.lastname: Shi
authors.forename: Z
authors.initials: Z
authors.lastname: Tian
mesh_terms: 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
chemical_list: D010984:Platinum; D002248:Carbon Monoxide