Microscopic structure and dynamics of air/water interface by computer simulations-comparison with sum-frequency generation experiments

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	Microscopic structure and dynamics of air/water interface by computer simulations-comparison with sum-frequency generation experiments
	Wang, YT
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2011
卷号	13 期号:12 页码:5388-5393
关键词	LIQUID-VAPOR INTERFACE MOLECULAR-DYNAMICS VIBRATIONAL SPECTROSCOPY WATER-SURFACE THEORETICAL-ANALYSIS AQUEOUS INTERFACES HYDROGEN-BONDS ORIENTATION POTENTIALS REACTIVITY
ISSN号	1463-9076
通讯作者	Hodas, NO (reprint author), CALTECH, Dept Chem, Pasadena, CA 91125 USA.
英文摘要	The air/water interface was simulated and the mode amplitudes and their ratios of the effective nonlinear sum-frequency generation (SFG) susceptibilities (A(eff)'s) were calculated for the ssp, ppp, and sps polarization combinations and compared with experiments. By designating "surface-sensitive'' free OH bonds on the water surface, many aspects of the SFG measurements were calculated and compared with those inferred from experiment. We calculate an average tilt angle close to the SFG observed value of 35, an average surface density of free OH bonds close to the experimental value of about 2.8 x 10(18) m(-2), computed ratios of A(eff)'s that are very similar to those from the SFG experiment, and their absolute values that are in reasonable agreement with experiment. A one-parameter model was used to calculate these properties. The method utilizes results available from independent IR and Raman experiments to obtain some of the needed quantities, rather than calculating them ab initio. The present results provide microscopic information on water structure useful to applications such as in our recent theory of on-water heterogeneous catalysis.
学科主题	Physics
收录类别	SCI
原文出处	http://dx.doi.org/10.1039/c0cp02745f
语种	英语
WOS记录号	WOS:000288219700023
公开日期	2013-05-17
内容类型	期刊论文
源URL	[http://ir.itp.ac.cn/handle/311006/14455]
专题	理论物理研究所_理论物理所1978-2010年知识产出
推荐引用方式 GB/T 7714	Wang, YT. Microscopic structure and dynamics of air/water interface by computer simulations-comparison with sum-frequency generation experiments[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2011,13(12):5388-5393.
APA	Wang, YT.(2011).Microscopic structure and dynamics of air/water interface by computer simulations-comparison with sum-frequency generation experiments.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,13(12),5388-5393.
MLA	Wang, YT."Microscopic structure and dynamics of air/water interface by computer simulations-comparison with sum-frequency generation experiments".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 13.12(2011):5388-5393.