Analysis of anisotropic local field in sum frequency generation spectroscopy with the charge response kernel water model

Tatsuya Ishiyama; Akihiro Morita

doi:10.1063/1.3279126

Analysis of anisotropic local field in sum frequency generation spectroscopy with the charge response kernel water model

Tatsuya Ishiyama, Akihiro Morita

SCI - Chemistry

Tohoku University

Research output: Contribution to journal › Article › peer-review

112 Citations (Scopus)

Abstract

A new flexible and polarizable water model based on the charge response kernel (CRK) theory is developed for the analysis of sum frequency generation (SFG) spectroscopy. The CRK model well describes several bulk water properties and SFG spectrum by molecular dynamics (MD) calculations. While the flexible and polarizable MD simulation generally adopts the short-range damping of intermolecular interaction, it is found that the same procedure is not adequate for the calculation of transition dipole in strongly hydrogen bonding environment. Accordingly, the improved calculation of the nonlinear susceptibility of water surface results in the positive imaginary part in the 3000-3200 cm^-1 region, which is consistent with recent phase-sensitive experiments. The mechanism of the positive region is attributed to the anisotropic local field effect induced by the orientational correlation of surface water.

Original language	English
Article number	244714
Journal	Journal of Chemical Physics
Volume	131
Issue number	24
DOIs	https://doi.org/10.1063/1.3279126
Publication status	Published - 2009

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abstract = "A new flexible and polarizable water model based on the charge response kernel (CRK) theory is developed for the analysis of sum frequency generation (SFG) spectroscopy. The CRK model well describes several bulk water properties and SFG spectrum by molecular dynamics (MD) calculations. While the flexible and polarizable MD simulation generally adopts the short-range damping of intermolecular interaction, it is found that the same procedure is not adequate for the calculation of transition dipole in strongly hydrogen bonding environment. Accordingly, the improved calculation of the nonlinear susceptibility of water surface results in the positive imaginary part in the 3000-3200 cm-1 region, which is consistent with recent phase-sensitive experiments. The mechanism of the positive region is attributed to the anisotropic local field effect induced by the orientational correlation of surface water.",

author = "Tatsuya Ishiyama and Akihiro Morita",

note = "Funding Information: This work was supported by the Next-Generation Supercomputer Project and the Grants-in-Aid (Grant Nos. 20750003, 20038003, 20050003, and 21245002) by the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan.",

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AU - Morita, Akihiro

N1 - Funding Information: This work was supported by the Next-Generation Supercomputer Project and the Grants-in-Aid (Grant Nos. 20750003, 20038003, 20050003, and 21245002) by the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan.

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Analysis of anisotropic local field in sum frequency generation spectroscopy with the charge response kernel water model

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