[A theoretical study of the influence of interaction between transition metal atoms and carbon monoxide on infrared and Raman intensities of the C--O stretching vibration].
The structures and the spectral properties of the transition metal M-CO complexes have been investigated by performing the calculation of the hybrid density functional theory approach. The calculated results show that for each M-CO complex the infrared intensity of the C--O stretching mode is significantly larger than that of the M-C stretching mode and the bending modes. The Raman scattering factor of the C--O stretching mode is the largest among three modes. Comparison of the calculated results indicates that the C--O modes of M-CO complexes, the metal atom of which belongs to the fourth periodic metals and the Cu group, have larger Raman scattering factors than those in the other M-CO comnplexes.
Wu
De-yin
DY
Department of Chemistry, State Key Laboratory for Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen 361005, China.
Zheng
Jian-zhou
JZ
Ren
Bin
B
Xu
Xin
X
Tian
Zhong-qun
ZQ
D000465:Algorithms; D002244:Carbon / Q000737:chemistry; D002248:Carbon Monoxide / Q000737:chemistry*; D004735:Energy Transfer; D008670:Metals / Q000737:chemistry*; D008962:Models, Theoretical; D010100:Oxygen / Q000737:chemistry; D013055:Spectrophotometry, Infrared / Q000379:methods*; D013059:Spectrum Analysis, Raman / Q000379:methods*
D008670:Metals; D002244:Carbon; D002248:Carbon Monoxide; D010100:Oxygen