ITP OpenIR  > 理论物理所2011年知识产出
Microscopic structure and dynamics of air/water interface by computer simulations-comparison with sum-frequency generation experiments
Wang, YT; Hodas, NO; Jung, YS; Marcus, RA; Hodas, NO (reprint author), CALTECH, Dept Chem, Pasadena, CA 91125 USA.
2011
发表期刊PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
卷号13期号:12页码:5388-5393
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.
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
关键词Liquid-vapor Interface Molecular-dynamics Vibrational Spectroscopy Water-surface Theoretical-analysis Aqueous Interfaces Hydrogen-bonds Orientation Potentials Reactivity
学科领域Physics
URL查看原文
收录类别SCI
语种英语
WOS记录号WOS:000288219700023
引用统计
被引频次:9[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/14455
专题理论物理所2011年知识产出
通讯作者Hodas, NO (reprint author), CALTECH, Dept Chem, Pasadena, CA 91125 USA.
推荐引用方式
GB/T 7714
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.
APA Wang, YT,Hodas, NO,Jung, YS,Marcus, RA,&Hodas, NO .(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,et al."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.
条目包含的文件
文件名称/大小 文献类型 版本类型 开放类型 使用许可
Microscopic structur(1650KB) 开放获取使用许可请求全文
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Wang, YT]的文章
[Hodas, NO]的文章
[Jung, YS]的文章
百度学术
百度学术中相似的文章
[Wang, YT]的文章
[Hodas, NO]的文章
[Jung, YS]的文章
必应学术
必应学术中相似的文章
[Wang, YT]的文章
[Hodas, NO]的文章
[Jung, YS]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。