Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 135, Issue 12, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3640804
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Funding
- Ministerio de Ciencia e Innovacion (Spain) [FIS2009-07890]
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Likely candidates for the lowest minima of water clusters (H2O) N for N <= 20 interacting with a uniform electric field strength in the range E <= 0.6 V/angstrom have been identified using basin-hopping global optimization. Two water-water model potentials were considered, namely TIP4P and the polarizable Dang-Chang potential. The two models produce some consistent results but also exhibit significant differences. The cluster internal energy and dipole moment indicate two varieties of topological transition in the structure of the global minimum as the field strength is increased. The first takes place at low field strengths (0.1 V/angstrom< E < 0.2 V/angstrom) and reorganizes the hydrogen-bonds to orient the water permanent dipoles along the field. The second type of transition occurs at larger field strengths (0.3 V/angstrom< E < 0.5 V/angstrom) and corresponds to an extensive structural reorganization, where several hydrogen-bonds break as the cluster stretches along the field direction, the larger clusters (N > 10) usually forming helical structures. (C) 2011 American Institute of Physics. [doi:10.1063/1.3640804]
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