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Calculation of the vibrational spectra of H <inf>5</inf>O <inf>2</inf>+ and its deuterium-substituted isotopologues by molecular dynamics simulations

Kaledin, M and Kaledin, AL and Bowman, JM and Ding, J and Jordan, KD (2009) Calculation of the vibrational spectra of H <inf>5</inf>O <inf>2</inf>+ and its deuterium-substituted isotopologues by molecular dynamics simulations. Journal of Physical Chemistry A, 113 (26). 7671 - 7677. ISSN 1089-5639

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Abstract

In this work, we present infrared spectra of H 5O 2+ and its D 5O 2+, D 4HO 2+, and DH 4O 2+ 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. © 2009 American Chemical Society.


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Kaledin, M
Kaledin, AL
Bowman, JM
Ding, J
Jordan, KDjordan@pitt.eduJORDAN
Date: 2 July 2009
Date Type: Publication
Journal or Publication Title: Journal of Physical Chemistry A
Volume: 113
Number: 26
Page Range: 7671 - 7677
DOI or Unique Handle: 10.1021/jp900737r
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1089-5639
PubMed ID: 19368403
Date Deposited: 07 Nov 2012 19:20
Last Modified: 02 Feb 2019 15:56
URI: http://d-scholarship.pitt.edu/id/eprint/16157

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