Acta Phys. -Chim. Sin. ›› 2000, Vol. 16 ›› Issue (01): 36-40.doi: 10.3866/PKU.WHXB20000108

• ARTICLE • Previous Articles     Next Articles

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


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