Raman Second Hyperpolarizability Determination Using Computational Raman   Activities and a Comparison with Experiments

doi:10.1021/jp400447a

CORC > 北京大学 > 化学与分子工程学院

	Raman Second Hyperpolarizability Determination Using Computational Raman Activities and a Comparison with Experiments
	Zhao, Wei ; He, Anqi ; Xu, Yizhuang
刊名	journal of physical chemistry a
	2013
关键词	MULTIDIMENSIONAL VIBRATIONAL SPECTROSCOPY DENSITY-FUNCTIONAL THEORY ENHANCED 4-WAVE-MIXING SPECTROSCOPY INFRARED-SPECTROSCOPY BASIS-SETS REAL-TIME SPECTRA INTENSITIES ASSIGNMENT DFT
DOI	10.1021/jp400447a
英文摘要	Doubly vibrationally enhanced (DOVE) four-wave mixing spectroscopy, an optical analogue to 2D NMR, involves two infrared transitions and a Raman transition. The magnitude of the DOVE second hyperpolarizability gamma (or third-order susceptibility chi((3))) can be theoretically estimated if the values of the dipolar moments of the two infrared transitions and the gamma of the Raman transition are known. The Raman gamma can be measured by using the four-wave mixing interferometric method or conventional Raman spectroscopy in the presence of an internal standard. In this work, we examine if one can use the Raman activity computed from density functional theory calculation to determine the Raman gamma of selected vibrational modes of several samples including deuterated benzene, acetonitrile, tetrahydrofuran, and sodium benzoate aqueous solution. The 992 cm(-1) Raman band of benzene serves as an internal standard for organic solvents, and the 880 cm(-1) Raman band of hydrogen peroxide is for the aqueous solution sample with known gamma values. We have found that the predicted Raman gamma values from the computational Raman activities match experimental data reasonably well, suggesting a facile approach to predict the Raman gamma of interested systems.; Chemistry, Physical; Physics, Atomic, Molecular & Chemical; SCI(E); EI; 4; ARTICLE; 29; 6217-6223; 117
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/221731]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Zhao, Wei,He, Anqi,Xu, Yizhuang. Raman Second Hyperpolarizability Determination Using Computational Raman Activities and a Comparison with Experiments[J]. journal of physical chemistry a,2013.
APA	Zhao, Wei,He, Anqi,&Xu, Yizhuang.(2013).Raman Second Hyperpolarizability Determination Using Computational Raman Activities and a Comparison with Experiments.journal of physical chemistry a.
MLA	Zhao, Wei,et al."Raman Second Hyperpolarizability Determination Using Computational Raman Activities and a Comparison with Experiments".journal of physical chemistry a (2013).