Toward computation of bulk quadrupolar signals in vibrational sum frequency generation spectroscopy

被引：36

作者：

Morita, A ^{[1
]}

机构：

[1] Inst Mol Sci, Dept Computat Mol Sci, Okazaki, Aichi 4448585, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 398卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2004.08.137

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：

Theoretical expressions for the bulk quadrupolar contributions in the vibrational sum frequency generation (SFG) spectra are presented for computational purposes. The quadrupolar terms, consisting of resonant and nonresonant components to the infrared frequency, are described by the energy representation and the time-dependent representation, which are extension of our previous SFG theories [A. Morita and J.T. Hynes, Chem. Phys. 258 (2000) 371, J. Phys. Chem. B 106 (2002) 673]. The present formulas are readily incorporated in molecular dynamics calculations of the bulk SFG signals as well as the surface signals. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：361 / 366

页数：6

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