Theoretical Study of Doubly Resonant Sum-Frequency Vibrational Spectroscopy for 1,1 '-Bi-2-naphthol Molecules on Water Surface

doi:10.1021/jp400818d

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	Theoretical Study of Doubly Resonant Sum-Frequency Vibrational Spectroscopy for 1,1 '-Bi-2-naphthol Molecules on Water Surface
	Zheng, Ren-hui 1; Wei, Wen-mei 2; Jing, Yuan-yuan 1; Liu, Hao 1; Shi, Qiang 1
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2013-05-30
卷号	117 期号:21 页码:11117-11123
ISSN号	1932-7447
DOI	10.1021/jp400818d
英文摘要	By combining molecular dynamics (MD) simulation and density functional theory (DFT) calculations, we investigate the surface doubly resonant sum-frequency vibrational spectroscopy (SFVS) for a monolayer of R-1,1'-bi-2-naphthol (R-BN) molecules on water surface. MD simulations indicate that the R-BN molecules stand perpendicularly on the water surface due to hydrogen bonding with the water molecules. DFT and time-dependent density functional theory (TDDFT) methods are employed to obtain potential energy shifts, transition dipoles, and their derivatives, which are then used to calculate both the Franck-Condon and Herzberg-Teller terms to the surface hyperpolarizabilities. The theoretical SFVS agrees well with the experimental result. The origin of the SFVS peaks and symmetry properties of the hyperpolarizabilities tensor are also analyzed, which indicates that theoretical computations can obtain the most important components that are helpful for experimental SFVS analysis. The current work shows that theoretical calculations can provide useful detailed molecular information, such as molecular structure, orientation, and excited structure at interfaces, in studies of surface doubly resonant SFVS.
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000319896700027
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/42259]
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, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China 2.Anhui Med Univ, Coll Basic Med, Dept Chem, Hefei 230032, Anhui, Peoples R China
推荐引用方式 GB/T 7714	Zheng, Ren-hui,Wei, Wen-mei,Jing, Yuan-yuan,et al. Theoretical Study of Doubly Resonant Sum-Frequency Vibrational Spectroscopy for 1,1 '-Bi-2-naphthol Molecules on Water Surface[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2013,117(21):11117-11123.
APA	Zheng, Ren-hui,Wei, Wen-mei,Jing, Yuan-yuan,Liu, Hao,&Shi, Qiang.(2013).Theoretical Study of Doubly Resonant Sum-Frequency Vibrational Spectroscopy for 1,1 '-Bi-2-naphthol Molecules on Water Surface.JOURNAL OF PHYSICAL CHEMISTRY C,117(21),11117-11123.
MLA	Zheng, Ren-hui,et al."Theoretical Study of Doubly Resonant Sum-Frequency Vibrational Spectroscopy for 1,1 '-Bi-2-naphthol Molecules on Water Surface".JOURNAL OF PHYSICAL CHEMISTRY C 117.21(2013):11117-11123.