Finite-temperature effects on the stability and infrared spectra of HCl(H2O)6 clusters

U. F T Ndongmouo, M. S. Lee, Roger Rousseau, F. Baletto, S. Scandolo

Research output: Contribution to journalArticle

24 Citations (Scopus)

Abstract

Theoretical studies of the interaction of HCl with small water clusters have so far neglected the effect of temperature, which ranges from a few tens of kelvin in cluster experiments, up to about 250 K in typical atmospheric conditions, We study the dynamical behavior of a selected set of HCl(H 2O)6 clusters, representative of undissociated and dissociated configurations, by means of DFT-based first principles molecular dynamics. We find that the thermodynamcal stability of different configurations can be affected by temperature. We also present the infrared spectra of dissociated and undissociated configurations at 200 K and discuss the origin of the spectral features.

Original languageEnglish
Pages (from-to)12810-12815
Number of pages6
JournalJournal of Physical Chemistry A
Volume111
Issue number49
DOIs
Publication statusPublished - Dec 13 2007

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Thermal effects
temperature effects
infrared spectra
Infrared radiation
configurations
Discrete Fourier transforms
Molecular dynamics
meteorology
Temperature
Water
molecular dynamics
temperature
Experiments
water
interactions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Finite-temperature effects on the stability and infrared spectra of HCl(H2O)6 clusters. / Ndongmouo, U. F T; Lee, M. S.; Rousseau, Roger; Baletto, F.; Scandolo, S.

In: Journal of Physical Chemistry A, Vol. 111, No. 49, 13.12.2007, p. 12810-12815.

Research output: Contribution to journalArticle

Ndongmouo, U. F T ; Lee, M. S. ; Rousseau, Roger ; Baletto, F. ; Scandolo, S. / Finite-temperature effects on the stability and infrared spectra of HCl(H2O)6 clusters. In: Journal of Physical Chemistry A. 2007 ; Vol. 111, No. 49. pp. 12810-12815.
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