ITP OpenIR  > 理论物理所科研产出  > SCI论文
Wang, YT; Hodas, NO; Jung, YS; Marcus, RA; Hodas, NO (reprint author), CALTECH, Dept Chem, Pasadena, CA 91125 USA.
Microscopic structure and dynamics of air/water interface by computer simulations-comparison with sum-frequency generation experiments
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
Language英语
KeywordLiquid-vapor Interface Molecular-dynamics Vibrational Spectroscopy Water-surface Theoretical-analysis Aqueous Interfaces Hydrogen-bonds Orientation Potentials Reactivity
AbstractThe 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.
2011
ISSN1463-9076
Volume13Issue:12Pages:5388-5393
Subject AreaPhysics
Indexed BySCI
Citation statistics
Cited Times:9[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.itp.ac.cn/handle/311006/14455
Collection理论物理所科研产出_SCI论文
Corresponding AuthorHodas, NO (reprint author), CALTECH, Dept Chem, Pasadena, CA 91125 USA.
Recommended Citation
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.
Files in This Item:
File Name/Size DocType Version Access License
Microscopic structur(1650KB) 开放获取LicenseApplication Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Wang, YT]'s Articles
[Hodas, NO]'s Articles
[Jung, YS]'s Articles
Baidu academic
Similar articles in Baidu academic
[Wang, YT]'s Articles
[Hodas, NO]'s Articles
[Jung, YS]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Wang, YT]'s Articles
[Hodas, NO]'s Articles
[Jung, YS]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.