物理化学学报 >> 2000, Vol. 16 >> Issue (01): 36-40.doi: 10.3866/PKU.WHXB20000108

研究论文 上一篇    下一篇

叠氮化氢二聚体的分子间相互作用

李金山, 肖鹤鸣   

  1. 南京理工大学化学系，南京 210094|中国工程物理研究院，成都 610003
  • 收稿日期:1999-04-21 修回日期:1999-06-14 发布日期:2000-01-15
  • 通讯作者: 肖鹤鸣

lntermolecular lnteraction of (HN3)2

Li Jin-Shan, Xiao He-Ming   

  1. Department of Chemistry,Nanjing University of Science and Technology,Nanjing 210094|China Academy of Engineering Physics,Chengdu 610003
  • Received:1999-04-21 Revised:1999-06-14 Published:2000-01-15
  • Contact: Xiao He-Ming

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摘要：

通过ab ignition HF/6-31G*计算求得叠氮化氢二聚体（HN3）2. 势能面上四种优化构型，经MP4SDTQ电子相关校正和基组叠加误差校正求得这些构型下的分子间相互作用能．结果表明，在四种优化构型中N3H…NHN2也以最稳定，其分子间相互作用能为-16.07 kJ•mol-1.

关键词: 叠氮化氢二聚体, 分子间相互作用, 从头计算方法

Abstract:

Four fully optimized geometries of (HN_3)2 by the ab initio method at the HF/6-31G level are Obtained, and the intermolecular interaction energy is calculated with MP4SDTQ electron correlation correction and basis set superposition error correction. The computed results indicate that N_3H…NHN2 is the most stable one of the four optimized (HN3)2 structures and its intermolecular interaction energy is -- 16. 07 kJ• mol--1.

Key words: (HN3)2, Intermolecular interaction, Ab initio mehtod