中文摘要：

密度功能的理论(DFT ) 被采用了学习分子的几何学，电子结构，红外线(红外) 高精力密度的系列，和热力学的性质在 B3LYP/6-31G * 加重 hexanitrohexaazatricyclotetradecanedifuroxan (HHTTD )* 理论的水平。计算结果证明有四 conformational 异构体(，，并且) ，，并且) 为 HHTTD，和四的相对稳定性， conformers 基于在边疆之间的计算全部的精力和精力差距被估计分子的 orbitals。震动的频率在对可得到的试验性的数据的合理同意的计算泛音。根据统计热力学的原则从 IR 系列导出的热力学的性质线性地与温度被相关。爆炸表演被基于形成的计算密度和热使用 Kamlet-Jacobs 方程评估。它被发现那四 HHTTD 有 ca 的预言的密度的异构体。2 g

英文摘要：

Density functional theory （DFT） has been employed to study the molecular geometries, electronic structures, infrared （IR） spectra, and thermodynamic properties of the high energy density compound hexanitrohexaazatricyclotetradecanedifuroxan （HHTTD） at the B3LYP/6-31G^＊＊ level of theory. The calculated results show that there are four conformational isomers （α, β, γ and δ） for HHTTD, and the relative stabilities of four conformers were assessed based on the calculated total energies and the energy-gaps between the frontier molecular orbitals. The computed harmonic vibrational frequencies are in reasonable agreement with the available experimental data. Thermodynamic properties derived from the IR spectra on the basis of statistical thermodynamic principles are linearly correlated with the temperature. Detonation performances were evaluated by using the Kamlet-Jacobs equations based on the calculated densities and heats of formation. It was found that four HHTTD isomers with the predicted densities of ca. 2 g·cm^-3, detonation velocities near 10 km·s^-1, and detonation pressures over 45 GPa, may be novel potential candidates of high energy density materials （HEDM）. These results may provide basic information for the molecular design of HEDM.