Application of the ABEEM/MM model in studying the properties of the water clusters (H2O)n (n= 7- 1O) |
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Authors: | QIAN Ping YANG ZhongZhi |
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Institution: | Faculty of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, China |
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Abstract: | ABEEM/MM model has been applied to compute the various properties characterizing water clusters (H2O)n(n = 7-10), such as optimized geometries, the hydrogen bonds number, cluster interaction energies, stabilities, ABEEM charge distributions, dipole moments, structural parameters, and so on, and to describe the transition reflected by the hexamer region from two-dimensional (from dimer to pentamer) to three-dimensional structures (for clusters larger than the hexamer). |
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Keywords: | ABEEM/MM model the atom-bond electronegativity equalization method molecular mechanics water clusters |
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