Comparison of quantum, classical, and ring-polymer molecular dynamics infra-red spectra of Cl-(H2O) and H+(H2O)(2)

Huang XC; Habershon S; Bowman JM

Chemical Physics Letters, Vol.450, No.4-6, 253-257, 2008

DOI10.1016/j.cplett.2007.11.048 Export Citation

Comparison of quantum, classical, and ring-polymer molecular dynamics infra-red spectra of Cl-(H2O) and H+(H2O)(2)

We present a comparison of the infra-red spectra of Cl-(H2O) and H+(H2O)(2) obtained with classical and ring-polymer molecular dynamics with previous quantum calculations. Full-dimensional ab initio-based potential and dipole-moment surfaces are used in these calculations. (C) 2007 Elsevier B.V. All rights reserved.