title: Vibrational analysis of the H5O2+ infrared spectrum using molecular and driven molecular dynamics.
abstract: Standard molecular and driven molecular dynamics are used to analyze prominent spectral features in the H5O2+ infrared spectrum. In the driven method, the molecular Hamiltonian is augmented with a time-dependent term, mu x epsilon(0) sin(omegat), where mu is the dipole moment of H5O2+, epsilon0 is the electric field, and omega is the frequency. The magnitude of the electric field determines whether the driving is mild (the harmonic limit) or strong (anharmonic motion and mode coupling). We analyze the spectrum in the wavenumber range from 600 to 1900 cm(-1), where recent experimental measurements are available for H5O2+. On the basis of the simulations, we have assigned the broad feature around 1000 cm(-1) to the proton transfer coupled with the torsion motion. Intense absorption near 1780 cm(-1) is assigned to the H2O monomer bend coupled with proton transfer.
authors.affiliation: Department of Chemistry and Cherry L. Emerson Center for Scientific Computing, Emory University, Atlanta, Georgia 30322, USA. mkaledi@emory.edu
authors.forename: Martina
authors.initials: M
authors.lastname: Kaledin
authors.forename: Alexey L
authors.initials: AL
authors.lastname: Kaledin
authors.forename: Joel M
authors.initials: JM
authors.lastname: Bowman
mesh_terms: D008956:Models, Chemical; D011522:Protons; D013055:Spectrophotometry, Infrared / Q000379:methods*; D014732:Vibration; D014867:Water / Q000737:chemistry*
chemical_list: D011522:Protons; D014867:Water