原子与分子物理学报2005，Vol.22Issue(1)：105-109,5.
黑索金的电子结构和热解机理的从头算研究
Ab initio study of the Structure and Decomposition for RDX
摘要
Abstract
We calculate the electronic structures, energies, bond orders, and thermochemistries of the gas unimolecule hexahydro-1, 3, 5-trinitro-1, 3, 5-triazine (RDX) and its intermediate products formed during its decomposition process using first principles gradient corrected density functional theory (DFT) at the B3LYP/6- 31G(d, p) level. With the information obtained, we also consider the bond dissociation energy and rate constant of reaction and further investigate the decomposition of RDX from two aspects of bond order and bond dissociation energy. Results show that the dominant reaction channel is the N- NO2 bond rupture, which has the weakest Mulliken bond order and bond dissociation energy are 0.162 3 and 157.271 8 KJ/mol respectively. The calculated results are in agreement with experiments and demonstrate that it is simpler using bond order to determine the order of bond breaking than using the bond dissociation energy particularly for larger molecule such as RDX.关键词
黑索金/密度泛函理论/键级/键离解能Key words
RDX, DFT, Geometries/Bond order/Bond dissociation energy分类
数理科学引用本文复制引用
陆裕平,朱俊,程新路,程艳,杨向东,董洁..黑索金的电子结构和热解机理的从头算研究[J].原子与分子物理学报,2005,22(1):105-109,5.基金项目
The project is supported by the National Natural Science Foundation of China and the Foundation of China Acadeny ofEngineering Physics under Grant No. 10376021. （）
