物理化学学报 >> 2000, Vol. 16 >> Issue (05): 416-421.doi: 10.3866/PKU.WHXB20000508

研究论文 上一篇    下一篇

1,4-二氧六环和氨分子氢键团簇的从头算

石土金, 刘力, 杨达林, 朱起鹤   

  1. 中国科学院化学研究所分子科学中心,分子反应动力学国家重点实验室,北京 100080
  • 收稿日期:1999-09-06 修回日期:1999-11-02 发布日期:2000-05-15
  • 通讯作者: 杨达林

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

摘要:

在不同基组水平上 ,对 1,4 二氧六环和氨分子氢键团簇体系进行了从头算分子轨道法研究 ,优化得到中性团簇 ,离子团簇和碎片离子 (质子化团簇离子和非质子化团簇离子 )平衡几何构型 .研究结果表明 :中性团簇最稳定构型为R -HNH2 -HNH2 (R∶1,4 二氧六环 ) ,离子团簇由于发生质子转移 ,其构型与中性团簇有较大的不同 ,两类碎片离子R(NH3) +和R(NH3)H +与中性团簇R(NH3)的结构也有所不同.

关键词: 氢键, 团簇, 从头算分子轨道法, 质子转移

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