Acta Phys. -Chim. Sin. ›› 2006, Vol. 22 ›› Issue (05): 561-568.doi: 10.3866/PKU.WHXB20060510

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

QIAN Ping;YANG Zhong-Zhi   

  1. Liaoning Normal University, Faculty of Chemistry and Chemical Engineering, Dalian 116029, P. R. China
  • Received:2005-10-28 Revised:2005-12-09 Published:2006-04-28
  • Contact: YANG, Zhong-Zhi E-mail:zzyang@lnnu.edu.cn

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Abstract: 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.

Key words: ABEEM/MMmodel, The atom-bond electronegativity equalization