Spectroscopic properties with a combined approach of ab initio molecular dynamics and wavelet analysis

被引：17

作者：

Pagliai, Marco ^{[2
]}

Muniz-Miranda, Francesco ^{[1
]}

Cardini, Gianni ^{[1
,2
]}

Righini, Roberto ^{[1
,2
]}

Schettino, Vincenzo ^{[1
,2
]}

机构：

[1] European Lab Nonlinear Spect LENS, I-50019 Florence, Italy

[2] Univ Florence, Dipartimento Chim Ugo Schiff, I-50019 Florence, Italy

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2011年 / 993卷 / 1-3期

关键词：

Car-Parrinello molecular dynamics; H-bond; Wavelets; Vibrational spectroscopy; Infrared; HYDROGEN-BOND DYNAMICS; VIBRATIONAL SPECTRAL DIFFUSION; 1ST PRINCIPLES; LIQUID WATER; CONDENSED PHASES; METHYL ACETATE; METHANOL; DENSITY; PSEUDOPOTENTIALS; SOLVATION;

D O I：

10.1016/j.molstruc.2011.02.007

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 order to extract spectroscopic information from trajectories obtained by classical or ab initio molecular dynamics simulations, usually Fourier transforms are employed. In recent years wavelet transforms have been shown to be a valid alternative tool to analyze time-series, due to their capability of localizing a signal both in time and frequency. In this article wavelet transforms are applied for the analysis of Car-Parrinello molecular dynamics simulations to the purpose of time-correlating structural and spectroscopic properties of methyl acetate dissolved in water and methanol. The results demonstrate the possibility of obtaining information that may be of valuable help in the interpretation of time-resolved spectroscopic data. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：438 / 442

页数：5

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