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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