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双共振红外-紫外超拉曼散射的理论研究。

Theoretical study of doubly resonant IR-UV hyper-Raman scattering.

机构信息

Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Zhongguancun, Beijing 100190, P. R. China.

出版信息

J Phys Chem A. 2011 Mar 24;115(11):2231-7. doi: 10.1021/jp112397w. Epub 2011 Feb 25.

Abstract

Theoretically we study the doubly resonant IR-UV hyper-Raman scattering where the IR light is resonant to the vibrational transition and the UV/visible light is resonant to the electronic transition between the ground and excited states. Based on the Taylor expansion of the electric transition dipole moments with respect to the normal coordinates, we have derived the expressions for the hyper-Raman A, B, and C terms. Using quantum chemistry calculations, we have estimated the magnitudes for all the three terms. Due to double resonance, contributions from all the three terms should be detectable in experiments.

摘要

从理论上研究了双共振 IR-UV 超拉曼散射,其中 IR 光与振动跃迁共振,而 UV/可见光与基态和激发态之间的电子跃迁共振。基于电偶极矩对正则坐标的泰勒展开,我们推导出了超拉曼 A、B 和 C 项的表达式。通过量子化学计算,我们估计了所有三个项的大小。由于双共振,所有三个项的贡献都应该在实验中可检测到。

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