Acta Phys. -Chim. Sin. ›› 2006, Vol. 22 ›› Issue (05): 561-568.doi: 10.3866/PKU.WHXB20060510
• ARTICLE •
QIAN Ping;YANG Zhong-Zhi
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.
The atom-bond electronegativity equalization
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 Phys. -Chim. Sin., 2006, 22(05): 561-568.
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