Appraisal of TIP4P-type models at water surface

被引：8

作者：

Yamaguchi, Shoichi ^{[1
]}

Takayama, Tetsuyuki ^{[1
]}

Otosu, Takuhiro ^{[1
]}

机构：

[1] Saitama Univ, Grad Sch Sci & Engn, Dept Appl Chem, 255 Shimo Okubo,Sakura, Saitama 3388570, Japan

来源：

JOURNAL OF CHEMICAL PHYSICS | 2023年 / 159卷 / 17期

关键词：

SUM-FREQUENCY GENERATION; AIR/WATER INTERFACE; MOLECULAR-STRUCTURE; BEND VIBRATION; LIQUID; SPECTROSCOPY; DYNAMICS; SIMULATIONS; SPECTRA; DIPOLE;

D O I：

10.1063/5.0171999

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In view of the current situation in which non-polarizable rigid water models have been scarcely examined against surface-specific properties, we appraise TIP4P-type models at the liquid water surface on the basis of heterodyne-detected sum frequency generation (HD-SFG) spectroscopy. We find in the HD-SFG spectrum of the water surface that the peak frequency of the hydrogen-bonded OH band, the half width at half maximum of the hydrogen-bonded OH band, and the full width at half maximum of the free OH band are best reproduced by TIP4P, TIP4P/Ew, and TIP4P/Ice, respectively, whereas it is already well known that TIP4P/2005 best reproduces the surface tension. These TIP4P-type models perform better at the water surface in terms of the present appraisal items than some polarizable models in the literature.

引用

页数：6

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