Theoretical study of sum-frequency vibrational spectroscopy on limonene surface

doi:10.1063/1.4867575

CORC > 化学研究所 > 中国科学院化学研究所

	Theoretical study of sum-frequency vibrational spectroscopy on limonene surface
	Zheng, Ren-Hui 1; Wei, Wen-Mei 2; Liu, Hao 1; Jing, Yuan-Yuan 1; Wang, Bo-Yang 1; Shi, Qiang 1
刊名	JOURNAL OF CHEMICAL PHYSICS
	2014-03-14
卷号	140 期号:10
ISSN号	0021-9606
DOI	10.1063/1.4867575
英文摘要	By combining molecule dynamics (MD) simulation and quantum chemistry computation, we calculate the surface sum-frequency vibrational spectroscopy (SFVS)of R-limonene molecules at the gas-liquid interface for SSP, PPP, and SPS polarization combinations. The distributions of the Euler angles are obtained using MD simulation, the.-distribution is between isotropic and Gaussian. Instead of the MD distributions, different analytical distributions such as the d-function, Gaussian and isotropic distributions are applied to simulate surface SFVS. We find that different distributions significantly affect the absolute SFVS intensity and also influence on relative SFVS intensity, and the d-function distribution should be used with caution when the orientation distribution is broad. Furthermore, the reason that the SPS signal is weak in reflected arrangement is discussed. (c) 2014 AIP Publishing LLC.
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000334120300047
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/53095]
专题	中国科学院化学研究所
通讯作者	Zheng, Ren-Hui
作者单位	1.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100190, Peoples R China 2.Anhui Med Univ, Dept Chem, Coll Basic Med, Hefei 230032, Anhui, Peoples R China
推荐引用方式 GB/T 7714	Zheng, Ren-Hui,Wei, Wen-Mei,Liu, Hao,et al. Theoretical study of sum-frequency vibrational spectroscopy on limonene surface[J]. JOURNAL OF CHEMICAL PHYSICS,2014,140(10).
APA	Zheng, Ren-Hui,Wei, Wen-Mei,Liu, Hao,Jing, Yuan-Yuan,Wang, Bo-Yang,&Shi, Qiang.(2014).Theoretical study of sum-frequency vibrational spectroscopy on limonene surface.JOURNAL OF CHEMICAL PHYSICS,140(10).
MLA	Zheng, Ren-Hui,et al."Theoretical study of sum-frequency vibrational spectroscopy on limonene surface".JOURNAL OF CHEMICAL PHYSICS 140.10(2014).