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Citation: QIAN Ping, YANG Zhong-Zhi. Application of ABEEM/MM Model to Study the Properties of the Water Clusters (H₂O)_n(n=11～16)[J]. Acta Physico-Chimica Sinica, ;2006, 22(05): 561-568. doi: 10.3866/PKU.WHXB20060510 shu

Application of ABEEM/MM Model to Study the Properties of the Water Clusters (H₂O)_n(n=11～16)

1.
Liaoning Normal University, Faculty of Chemistry and Chemical Engineering, Dalian 116029, P. R. China

Received Date: 28 October 2005
Available Online: 28 April 2006

ABEEM/MM model has been applied to compute various properties characterizing the larger water clusters (H2O)n (n=11~16), such as optimized geometries, the hydrogen bond number, cluster binding energies, stabilities,ABEEMcharge distributions, dipole moments, structural parameters, the average hydrogen bond number and strength, the incremental cluster binding energies. The results indicate that the transition from cubes to cages occurs for (H2O)n at n=12, and that the abundance of pentamers increases with increasing cagelike character.
- ABEEM/MMmodel;The atom-bond electronegativity equalization method;Molecular mechanics;Water clusters
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Application of ABEEM/MM Model to Study the Properties of the Water Clusters (H2O)n(n=11～16)

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通讯作者: 陈斌, bchen63@163.com

Application of ABEEM/MM Model to Study the Properties of the Water Clusters (H₂O)_n(n=11～16)