Affordable Access

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

Authors
Type
Published Article
Journal
Chemical Physics Letters
Publisher
Elsevier
Publication Date
Jan 04, 2008
Volume
450
Issue
4
Pages
253–257
Source
SETI Institute
License
Unknown

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.

Report this publication

Statistics

Seen <100 times