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
Abstract：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 complexes.
吴德印，郑建周, 任 斌，徐 昕，田中群* . 过渡金属原子与一氧化碳作用对C—O伸缩振动的红外和拉曼光谱强度的影响[J]. 光谱学与光谱分析, 2005, 25(03): 365-368.
WU De-yin, ZHENG Jian-zhou, REN Bin, XU Xin, TIAN Zhong-qun* . 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 . SPECTROSCOPY AND SPECTRAL ANALYSIS, 2005, 25(03): 365-368.
[1] ZHOU M F, Andrews L, Bauschilicher Jr C W. Chem. Rev., 2001, 101: 1931. [2] Dedieu A. Chem. Rev., 2000, 100: 543. [3] XU X, LU X, WANG N Q，ZHANG Q, Ehara M, Nakatsuji H. Int. J. Quant. Chem., 1999, 72: 221. [4] Smith G W, Cater E A. J. Phys. Chem., 1991, 95: 2327. [5] TIAN Z Q, REN B, MAO B W. J. Phys. Chem. B, 1997, 101: 1338. [6] Koper M T M, van Santen R A, Wasileski S A, Weaver M J. J. Chem. Phys., 2000, 113: 4392. [7] Long D A. Raman Ｓpectroscopy. New York：McGraw-Hill, 1977. [8] Frisch M J et al. Gaussian98. Pittsburgh PA：Ｇaussian Inc., 1998. [9] Huber K P, Herzberg G. Molecular Spectra and Molecular Structure; Constants of Diatomic Molecules, Vol.4; Princeton：Van Nostrand，1979. [10] WU De-yin, XU Xin, REN Bin, CAO Zhi-qi, SHI Ping, TIAN Zhong-qun(吴德印，徐 昕，任 斌，曹志霁，施 平，田中群). Spectroscopy and Spectral Analysis(光谱学与光谱分析)，2000，20(6): 793.
