| 叠氮化氢二聚体的分子间相互作用 |
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| 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(1):36-40. |
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| 作者姓名： | 李金山 肖鹤鸣 |
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| 作者单位： | Department of Chemistry,Nanjing University of Science and Technology,Nanjing 210094,China Academy of Engineering Physics,Chengdu 610003 |
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| 基金项目： | 中国工程物理研究院科学技术基金!99050330 |
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| 摘 要： | 通过ａｂ ｉｎｉｔｉｏＨＦ／６－３１Ｇ＊计算求得叠氮化氢二聚体（ＨＮ３）２势能面上四种优化结构型，经ＭＰ４ＳＤＴＱ电子相关校正和基组叠加误差２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最稳定，其分子间相互作用能为－１６．０７ＫＪ．ｍｏｌ＾－１。
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| 关 键 词： | 叠氮化氢二聚体 分子间相互作用 从头计算方法 |
| 收稿时间： | 1999-04-21 |
| 修稿时间： | 1999-06-14 |
Intermolecular Interaction of (HN3)2 |
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| Li Jinshan,Xiao Heming.Intermolecular Interaction of (HN3)2[J].Acta Physico-Chimica Sinica,2000,16(1):36-40. |
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| Authors: | Li Jinshan Xiao Heming |
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| Institution: | Department of Chemistry,Nanjing University of Science and Technology,Nanjing 210094|China Academy of Engineering Physics,Chengdu 610003 |
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| 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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| Keywords: | (HN_3)_2 Intermolecular interaction Ab initio mehtod |
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