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Citation: Li Jin-Shan, Xiao He-Ming. lntermolecular lnteraction of (HN₃)₂[J]. Acta Physico-Chimica Sinica, ;2000, 16(01): 36-40. doi: 10.3866/PKU.WHXB20000108 shu

lntermolecular lnteraction of (HN₃)₂

1.
Department of Chemistry,Nanjing University of Science and Technology,Nanjing 210094

Received Date: 21 April 1999
Available Online: 15 January 2000

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.
- (HN3)2,
- Intermolecular interaction,
- Ab initio mehtod
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沈阳化工大学材料科学与工程学院沈阳 110142

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lntermolecular lnteraction of (HN₃)₂