引用本文:
李金山, 肖鹤鸣. 叠氮化氢二聚体的分子间相互作用[J]. 物理化学学报,
2000, 16(01): 36-40.
doi:
10.3866/PKU.WHXB20000108
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
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
叠氮化氢二聚体的分子间相互作用
English
lntermolecular lnteraction of (HN3)2
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.
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Key words:
-
(HN3)2
- / Intermolecular interaction
- / Ab initio mehtod
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