Ab Initio Monte Carlo simulated annealing study of HCl(H{sub 2}O){sub n} (n = 3, 4) clusters
- Univ. of Puerto Rico, San Juan (Puerto Rico). Dept. of Chemistry
In the past decade the study of small HCl-H{sub 2}O clusters has been an active area of research, for its intrinsic interest and for the role such clusters play in the ozone depletion cycle. Heterogeneous reactions of chlorine compounds on polar stratospheric cloud (PSC) particles are important in the destruction of ozone in the antarctic and the arctic. Low-lying structures of HCl (H{sub 2}O){sub n} (n = 3, 4) clusters have been studied by ab initio Monte Carlo simulated annealing (MCSA), a procedure which efficiently samples minima on a potential energy surface. In the Monte Carlo simulated annealing procedure, energies were computed ab initio at each Monte Carlo step by the B3-LYP density functional method with 6--31 G{sup *} basis sets. All geometries of the isomers found for each cluster were refined in full conventional geometry optimizations, and frequency analyses were performed at both the B3-LYP and MP2 levels with 6-311 + G{sup **} basis sets. The stability of the B3-LYP and MP2 energy orderings was tested in single point QCISD(T) calculations performed at the MP2 optimized geometries. Only isomers with strong H-Cl interaction were found for HCl(H{sub 2}O){sub 3}. However, both associated- and dissociated-HCl structures of HCl(H{sub 2}O){sub 4} were found.
- OSTI ID:
- 682033
- Journal Information:
- Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory, Journal Name: Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory Journal Issue: 24 Vol. 103; ISSN 1089-5639; ISSN JPCAFH
- Country of Publication:
- United States
- Language:
- English
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