Calculation of the Vibrational Spectra of H5O2+ and Its Deuterium-Substituted Isotopologues by Molecular Dynamics Simulations

被引：47
|
作者：
Kaledin, Martina [1 ]
Kaledin, Alexey L. [2 ]
Bowman, Joel M. [2 ]
Ding, Jing [3 ]
Jordan, Kenneth D. [3 ]
机构：
[1] Kennesaw State Univ, Dept Chem & Biochem, Kennesaw, GA 30144 USA
[2] Emory Univ, Dept Chem, Atlanta, GA 30322 USA
[3] Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2009年 / 113卷 / 26期
基金：
美国国家科学基金会;
关键词：
PHASE INFRARED-SPECTRUM; PROTONATED WATER DIMER; AB-INITIO; SPECTROSCOPY; CLUSTERS; IONS;
D O I：
10.1021/jp900737r
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 this work, we present infrared spectra of H5O2+ and its D5O2+, D4HO2+, and DH4O2+ isotopologues calculated by classical molecular dynamics simulations on ail accurate potential energy surface generated from CCSD(T) calculations, as well as on the BLYP DFT potential energy surface sampled by means of the Car-Parrinello algorithm. The calculated spectra obtained with internal energies corresponding to a temperature of about 30 K are in overall good agreement with those from experimental measurements and from quantum dynamical simulations.
引用
收藏
页码：7671 / 7677
页数：7
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