Calculation of the vibrational spectra of H5O2(+) and its deuterium-substituted isotopologues by molecular dynamics simulations.
In this work, we present infrared spectra of H(5)O(2)(+) and its D(5)O(2)(+), D(4)HO(2)(+), and DH(4)O(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.
Department of Chemistry and Biochemistry, Kennesaw State University, Kennesaw, Georgia 30144, USA. mkaledin@kennesaw.edu
Martina
M
Kaledin
Alexey L
AL
Kaledin
Joel M
JM
Bowman
Jing
J
Ding
Kenneth D
KD
Jordan