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

被引：30
作者：
Ndongmouo, U. F. T.
Lee, M. -S.
Rousseau, R.
Baletto, F.
Scandolo, S. [1 ]
机构：
[1] Abdus Salam Int Ctr Theoret Phys, I-34014 Trieste, Italy
[2] Univ Pune, Ctr Modeling & Simulat, Dept Phys, Pune 411007, Maharashtra, India
[3] SISSA, I-34014 Trieste, Italy
[4] MIT, DMSE, Cambridge, MA 02139 USA
[5] INFM, CNR, Democritos Natl Simulat Ctr, Trieste, Italy
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2007年 / 111卷 / 49期
关键词：
D O I：
10.1021/jp0765603
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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(H2O)(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.
引用
收藏
页码：12810 / 12815
页数：6
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