Parallel Tempering Monte Carlo Studies of H3O+(H2O)5 and H3O+(H2O)7
Abstract
Parallel tempering Monte Carlo simulations were carried out on the H( 3 )O( ^+ )(H( 2 )O)( 5 ) and H( 3 )O( ^+ )(H( 2 )O)( 7 ) clusters. For H( 3 )O( ^+ )(H( 2 )O)( 7 ), the simulations predict the existence of three distinct phase regions - a low temperature region dominated by \char`three-dimensional\char`\" distorted cubic structures, at intermediate temperatures ring and fused-ring structures dominate, and at high temperatures chain and branched-chain structures prevail. H( 3 )O( ^+ )(H( 2 )O)( 5 ), on the other hand, does not undergo a sharp transition as the temperature is increased. The different thermodynamic behavior of the H( 3 )O( ^+ )(H( 2 )O)( 5 ) and H( 3 )O( ^+ )(H( 2 )O)( 7 ) clusters is discussed in the context of the topologies of their potential energy surfaces.
- Publication:
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APS March Meeting Abstracts
- Pub Date:
- March 2002
- Bibcode:
- 2002APS..MARH33047C