| Application of the ABEEM/MM model in studying the properties of the water clusters(H_2O)_n(n=7-10) |
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| 基金项目： | Supported by the National Natural Science Foundation of China (Grant No. 20373021) |
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| 摘 要： | 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 en-ergies,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 pen-tamer) to three-dimensional structures(for clusters larger than the hexamer) .
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Application of the ABEEM/MM model in studying the properties of the water clusters(H_2O)_n(n=7-10) |
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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 en-ergies,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 pen-tamer) 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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