Habershon, Scott, Fanourgakis, G. S. and Manolopoulos, D. E. (2008) Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water. Journal of Chemical Physics , Vol. 129 (No. 7). 074501. doi:10.1063/1.2968555 ISSN 1089-7690.

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Abstract

The ring polymer molecular dynamics (RPMD) and partially adiabatic centroid molecular dynamics (PA-CMD) methods are compared and contrasted in an application to the infrared absorption spectrum of a recently parametrized flexible, polarizable, Thole-type potential energy model for liquid water. Both methods predict very similar spectra in the low-frequency librational and intramolecular bending region at wavenumbers below 2500 cm-(1). However, the RPMD spectrum is contaminated in the high-frequency O-H stretching region by contributions from the internal vibrational modes of the ring polymer. This problem is avoided in the PA-CMD method, which adjusts the elements of the Parrinello-Rahman mass matrix so as to shift the frequencies of these vibrational modes beyond the spectral range of interest. PA-CMD does not require any more computational effort than RPMD and it is clearly the better of the two methods for simulating vibrational spectra. (C) 2008 American Institute of Physics.

Item Type:	Journal Article
Divisions:	Faculty of Science, Engineering and Medicine > Science > Chemistry
Journal or Publication Title:	Journal of Chemical Physics
Publisher:	American Institute of Physics
ISSN:	1089-7690
Official Date:	August 2008
Dates:	Date Event August 2008 Published
Volume:	Vol. 129
Number:	No. 7
Page Range:	074501
DOI:	10.1063/1.2968555
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Restricted or Subscription Access

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