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TATB生成焓的量子力学计算

Quantum calculation for the enthalpy of formation of TATB

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摘要

采用Hartree-Fock方法和密度泛函BPW91方法,对TATB分子的几何结构进行了优化。计算了其电子能量和热运动的能量。计算并讨论了TATB的生成焓。结果表明,TATB分子中的苯环离域电子结构引起TATB生成焓计算的较大的系统偏差;利用具有相似离域电子结构的苯和NO的生成焓进行修正,计算得到的TATB生成热与实验结果符合较好。

Abstract

The geometry of TATB molecular system is optimized using Hartree-Fock and density functional (DFT/BPW91)methods, and its electronic and thermal energies are calculated. The enthalpy of formation for TATB is calculated and discussed. The calculation results show that the aromatic delocalizing electronic structure including in TATB brings a systematical serious error to the calculation of heat of formation. Using the enthalpy of formation of benzene and NO with the similar delocalizing electronic structure to correction, the calculated enthalpy of formation of TATB is acceptable compared with the experimental results.

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中图分类号:O561.1

基金项目:中国工程物理研究院科学技术预先研究基金(20020208)资助项目

收稿日期:2003-11-14

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作者单位    点击查看

黄整:西南交通大学理学院,成都,610031
陈波:中国工程,物理研究院核物理与化学研究所,绵阳,621900
刘福生:西南交通大学理学院,成都,610031

备注:黄整(1963-),男,成都市人,博士,教授,从事分子结构及分子光谱研究.

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引用该论文

黄整,陈波,刘福生. Quantum calculation for the enthalpy of formation of TATB[J]. Journal of Atomic and Molecular Physics, 2004, 21(3): 499-504

黄整,陈波,刘福生. TATB生成焓的量子力学计算[J]. 原子与分子物理学报, 2004, 21(3): 499-504

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