Article ID Journal Published Year Pages File Type
5388296 Chemical Physics Letters 2008 5 Pages PDF
Abstract
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.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Comparison of quantum, classical, and ring-polymer molecular dynamics infra-red spectra of Cl−(H2O) and H+(H2O)2
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