TATB生成焓的量子力学计算

Quantum calculation for the enthalpy of formation of TATB

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。

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.