Studies in hydrogen bonding: simulation of the crystalline solids of ice, ammonia, and ammonia hydrate |
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| Authors: | George Brink Leslie Glasser |
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| Institution: | Department of Chemistry, University of the Witwatersrand, Johannesburg, 2001 South Africa |
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| Abstract: | The crystal structures of ice, ammonia and ammonia hydrate have been simulated with rigid molecules using the interatomic potential function EPEN/2 and the computer program WMIN. Structural parameters were adjusted to give structures with minimum energy. The hydrogen bonding in the simulated structures is compared with that in the experimental structures. |
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