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[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]. | LitMetric

[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].

Guang Pu Xue Yu Guang Pu Fen Xi

Department of Chemistry, State Key Laboratory for Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen 361005, China.

Published: March 2005

AI Article Synopsis

Article 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 comnplexes.

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