Microscopic structure and dynamics of air/water interface by computer simulations-comparison with sum-frequency generation experiments
文献类型：期刊论文
| 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 |
| 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: CALTECH, Dept Chem, Pasadena, CA 91125 USA. |
| 中文摘要 | 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 |
| 语种 | 英语 |
| 公开日期 | 2013-09-18 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/42029]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 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. |
| APA | Wang, YT,Hodas, NO,Jung, YS,&Marcus, RA.(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. |
| 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. |
入库方式： OAI收割
来源：物理研究所
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