利用分子轨道法计算黑索金的生成热和分子结构

程新路; 王开明; 胡栋

doi:10.11858/gywlxb.2001.02.013

利用分子轨道法计算黑索金的生成热和分子结构

doi: 10.11858/gywlxb.2001.02.013

1.
四川大学高温高压与原子分子科学研究所，四川成都 610065；
2.
四川农业大学物理教研室，四川雅安 625014；
3.
中物院流体物理研究所冲击波物理与爆轰物理实验室，四川绵阳 621900

详细信息

通讯作者:
程新路

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出版历程
- 收稿日期: 1999-08-20
- 修回日期: 2000-06-30
- 发布日期: 2001-06-05

Investigation of Structures and Heat of Formation for RDX and Its Decomposition Products Using Molecular Orbital Method

1.
Institute of Atomic and Molecular Science at High Temperature and High Pressure, Sichuan University, Chengdu 610065, China;
2.
The Physics Department, Sichuan Agriculture University, Ya'an 625014, China;
3.
Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, CAEP, Mianyang 621900, China

More Information

Corresponding author: CHENG Xin-Lu

摘要

摘要: 利用分子轨道方法MNDO、AM1、PM3等计算了高能炸药RDX（C3H6N6O6）及其中间产物C3H6N5O4 、C3H6N4O2 、(H2C)(NCH2)(NCH2)NN、CH2＝NNO2的分子结构与热力学性质。用PM3方法给出了可与实验直接比较的生成热。
- 黑索金 /
- 分子结构 /
- 生成热
Abstract: The molecular structure and the heat of formation of explosive RDX and its decomposition products, such as C3H6N5O4, C3H6N4O2, H2CNCH2NCH2, CH2=NNO, were studied using molecular orbital method. The heat of formation obtained by PM3 method was very close to experimental results.
- RDX /
- decomposition products /
- heat of formation

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参考文献(8)

程新路. 黑索金(RDX)和含铝黑索金炸药粉快速反应的光谱研究 [D]. 成都: 四川大学, 1994.

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