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

U. F.T. Ndongmouo; M. S. Lee; R. Rousseau; F. Baletto; S. Scandolo

doi:10.1021/jp0765603

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

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

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32 Scopus citations

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 language	English
Pages (from-to)	12810-12815
Number of pages	6
Journal	Journal of Physical Chemistry A
Volume	111
Issue number	49
DOIs	https://doi.org/10.1021/jp0765603
State	Published - Dec 13 2007
Externally published	Yes

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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.",

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T1 - Finite-temperature effects on the stability and infrared spectra of HCl(H2O)6 clusters

AU - Ndongmouo, U. F.T.

AU - Lee, M. S.

AU - Rousseau, R.

AU - Baletto, F.

AU - Scandolo, S.

PY - 2007/12/13

Y1 - 2007/12/13

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=38049115683&partnerID=8YFLogxK

U2 - 10.1021/jp0765603

DO - 10.1021/jp0765603

M3 - Article

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VL - 111

SP - 12810

EP - 12815

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 49

ER -

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

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