Application of the ABEEM/MM model in studying the properties of the water clusters (H2O) n ( n =7?10) |
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Authors: | Qian Ping and Yang ZhongZhi |
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Institution: | (1) 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).
Supported by the National Natural Science Foundation of China (Grant No. 20373021) |
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Keywords: | ABEEM/MM model the atom-bond electronegativity equalization method molecular mechanics water clusters |
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