Vibrational Sum-Frequency Spectroscopy of the Water Liquid/Vapor Interface

被引：109

作者：

Auer, B. M.

Skinner, J. L. ^{[1
]}

机构：

[1] Univ Wisconsin, Inst Theoret Chem, Madison, WI 53706 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2009年 / 113卷 / 13期

基金：

美国国家科学基金会;

关键词：

MOLECULAR-DYNAMICS SIMULATIONS; THEORETICAL-ANALYSIS; GENERATION SPECTRUM; VAPOR/WATER INTERFACE; LINE-SHAPES; SOLID WATER; DILUTE HOD; IR-SPECTRA; AMIDE IIR; SURFACE;

D O I：

10.1021/jp806644x

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：

We present theoretical calculations of the vibrational sum-frequency susceptibility for the water liquid/vapor interface. Our approach builds on previous calculations by us and others, using the time-averaging approximation within the mixed quantum/classical formulation for coupled vibrational chromophores, and electric-field maps for transition frequencies, dipoles, polarizabilities, and intramolecular vibrational couplings. We compare our results for the imaginary part of the susceptibility to those from recent experiments, and comment about the effects of intermolecular vibrational coupling and the assignment of features in the spectrum.

引用

页码：4125 / 4130

页数：6

共 68 条

[1] TAMING THE EWALD SUM IN THE COMPUTER-SIMULATION OF CHARGED SYSTEMS [J].