화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.113, No.26, 7671-7677, 2009
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 ail 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.