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

In this work, we present infrared spectra of H5O2 + and its D5O2 +, D4HO2 +, and DH4O2 + isotopologues calculated by classical molecular dynamics simulations on an accurate potential energy surface generated from CCSD(T) calculations, as well as on the BLYP DFT potential energy surface sampled by me...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2009-07, Vol.113 (26), p.7671-7677
Main Authors: Kaledin, Martina, Kaledin, Alexey L, Bowman, Joel M, Ding, Jing, Jordan, Kenneth D
Format: Article
Language:English
Online Access:Get full text
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Summary:In this work, we present infrared spectra of H5O2 + and its D5O2 +, D4HO2 +, and DH4O2 + isotopologues calculated by classical molecular dynamics simulations on an 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.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp900737r