| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5382978 | Chemical Physics Letters | 2012 | 5 Pages |
Abstract
⺠I have applied the SCC-DFTB+D electronic structure method to the (H2O)8 cluster. ⺠Low-lying minima of (H2O)8 were determined using the basin hopping Monte Carlo method. ⺠PTMC simulations have been used to characterize the finite temperature behavior of the (H2O)8 cluster. ⺠The modified SCC-DFTB+D methods improved the thermodynamic properties over the original one.
Related Topics
Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
Tae Hoon Choi,