Dynamics and infrared spectroscopy of the protonated water dimer

被引：169

作者：

Vendrell, Oriol

Gatti, Fabien

Meyer, Hans-Dieter

机构：

[1] Heidelberg Univ, Inst Phys Chem, D-69120 Heidelberg, Germany

[2] Univ Montpellier 2, Inst Charles Gerhardt, CTMM, UMR 5253,CC 014, F-34095 Montpellier 05, France

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2007年 / 46卷 / 36期

关键词：

iR spectroscopy; molecular dynamics; proton transport; quantum dynamics; water clusters;

D O I：

10.1002/anie.200702201

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

(Figure Presented) Coupling shakes this couple: Dynamics and the IR absorption spectrum of the protonated water dimer are reported by full-dimensional quantum simulation. Strong couplings between the IR-active proton-transfer motion and low-frequency, large-amplitude torsional modes are clearly identified, and their role in the cluster dynamics is explained. These couplings are responsible for the characteristic doublet at about 1000 cm -1. © 2007 Wiley-VCH Verlag GmbH & Co. KGaA.

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页码：6918 / 6921

页数：4

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