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题名: Microscopic structure and dynamics of air/water interface by computer simulations-comparison with sum-frequency generation experiments
作者: Wang, YT ;  Hodas, NO ;  Jung, YS ;  Marcus, RA
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
出版日期: 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
学科分类: Physics
通讯作者: Hodas, NO (reprint author), CALTECH, Dept Chem, Pasadena, CA 91125 USA.
部门归属: [Hodas, Nathan O.; Marcus, R. A.] CALTECH, Dept Chem, Pasadena, CA 91125 USA; [Hodas, Nathan O.] CALTECH, Dept Phys, Pasadena, CA 91125 USA; [Jung, Yousung] Korea Adv Inst Sci & Technol, Grad Sch Energy Environm Water & Sustainabil WCU, Taejon 305701, South Korea; [Wang, Yanting] Chinese Acad Sci, Key Lab Frontiers Theoret Phys, Inst Theoret Phys, Beijing 100190, Peoples R China; [Wang, Yanting] Chinese Acad Sci, Kavli Inst Theoret Phys China, Beijing 100190, Peoples R China
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.
收录类别: SCI
原文出处: 查看原文
语种: 英语
WOS记录号: WOS:000288219700023
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/14455
Appears in Collections:理论物理所2011年知识产出_期刊论文

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Recommended Citation:
Wang, YT,Hodas, NO,Jung, YS,et al. 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.
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