TY  - JOUR
ID  - pittir16157
UR  - http://d-scholarship-dev.library.pitt.edu/16157/
IS  - 26
A1  - Kaledin, M
A1  - Kaledin, AL
A1  - Bowman, JM
A1  - Ding, J
A1  - Jordan, KD
Y1  - 2009/07/02/
N2  - 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.
JF  - Journal of Physical Chemistry A
VL  - 113
SN  - 1089-5639
TI  - Calculation of the vibrational spectra of H <inf>5</inf>O <inf>2</inf>+ and its deuterium-substituted isotopologues by molecular dynamics simulations
SP  - 7671 
AV  - public
EP  -  7677
ER  -