Acta Phys. -Chim. Sin. ›› 2000, Vol. 16 ›› Issue (05): 416-421.doi: 10.3866/PKU.WHXB20000508

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Ab initio Study on Hydrogen Bonding Clusters between 1,4-dioxane and Ammonia

Shi Tu-Jin, Liu Li, Yang Da-Lin, Zhu Qi-He   

  1. The State Key Laboratory of Molecular Reaction Dynamics,Center for Molecular Science,Institute of Chemistry,Academia Sinica,Beijing 100080
  • Received:1999-09-06 Revised:1999-11-02 Published:2000-05-15
  • Contact: Yang Da-Lin

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Abstract:

The 1,4-dioxane and ammonia cluster system was studied by ab initio MO calculation. The geometrical structures of neutral cluster, ionic cluster and fragment ions have been optimized at different levels of the basis set. Calculated results showed that the stable equilibrium structure of the neutral cluster R(NH3)2 is a complex in the form of R-HNH2-HNH2. The equilibrium structure of the ionic cluster is very different in geometry from that of the neutral cluster. The results also revealed the significant difference between the two kinds of fragment ions and the corresponding neutral cluster.

Key words: Hydrogen bonding, Molecular cluster, Ab initio MO calculation, Proton transfer