StructuralExploration of Water, Nitrate/Water, andOxalate/Water Clusters with Basin-Hopping Method Using a CompressedSampling Technique.
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| Title: | StructuralExploration of Water, Nitrate/Water, andOxalate/Water Clusters with Basin-Hopping Method Using a CompressedSampling Technique. |
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| Authors: | Liu, Yi-Rong1, Wen, Hui1, Huang, Teng1, Lin, Xiao-Xiao1, Gai, Yan-Bo1, Hu, Chang-Jin1, Zhang, Wei-Jun1, Huang, Wei1 |
| Source: | Journal of Physical Chemistry A. Jan2014, Vol. 118 Issue 2, p508-516. 9p. |
| Subjects: | Molecular structure, Water chemistry, Water clusters, Statistical sampling, Nitrate content of water, Oxalates |
| Abstract: | Explorationof the low-lying structures of atomic or molecularclusters remains a fundamental problem in nanocluster science. Basinhopping is typically employed in conjunction with random motion, whichis a perturbation of a local minimum structure. We have combined twodifferent sampling technologies, “random sampling” and“compressed sampling”, to explore the potential energysurface of molecular clusters. We used the method to study water,nitrate/water, and oxalate/water cluster systems at the MP2/aug-cc-pVDZlevel of theory. An isomer of the NO3–(H2O)3cluster molecule with a 3D structurewas lower in energy than the planar structure, which had previouslybeen reported by experimental study as the lowest-energy structure.The lowest-energy structures of the NO3–(H2O)5and NO3–(H2O)7clusters were found to have structuressimilar to pure (H2O)8and (H2O)10clusters, which contradicts previous experimental resultby Wang et al.(J. Chem. Phys.2002, 116, 561–570). The new minimum energy structuresfor C2O42–(H2O)5and C2O42–(H2O)6are found by our calculations . [ABSTRACT FROM AUTHOR] |
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| Database: | Engineering Source |
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