中文摘要：

在DFT-B3LYP/6-311＋＋G＊＊水平上,计算获得3,6-二氨基-1,2,4,5-四嗪-1,4-二氧化物（LAX-112）与氟化氢（HF）超分子体系势能面上3种全优化几何构型。经基组叠加误差（BSSE）和零点能（ZPE）校正,求得LAX-112与HF分子间的最大相互作用能为-34.41kJ/mol。超分子体系中的电子均由LAX-112向HF转移。用自然键轨道（NBO）分析揭示了分子间的相互作用主要由强氢键所贡献。对优化构型进行了振动频率计算,结果表明,超分子体系中H-X（X=N和F）的伸缩振动频率均发生了大幅度红移。基于统计热力学求得200.0～800.0K温度范围从单体形成二聚体的热力学性质变化,发现二聚过程在较低温度或常温下均能自发进行。

英文摘要：

Three fully optimized geometries of 3,6-diamino-1,2,4,5-tetrazine-1,4-di-N-oxide/hydrogen fluoride（LAX-112/HF） supermolecule are obtained with density functional theory method（DFT） at the B3LYP/6-311＋＋G＊＊ level.The greatest intermolecular interaction energy of the LAX-112/HF supermolecule obtained with basis set superpositon error（BSSE） correction and zero point energy（ZPE） correction is-34.41 kJ/mol.Electrons in supermolecule systems transfer from LAX-112 to HF.Natural bond orbital（NBO） analysis reveal the origin of the interaction,considering that the interaction energies dominantly contributed by the strong hydrogen bonds.Frequency calculations are carried out on each optimized structure.Vibrational analyses show that there are large red-shifts for H-X（X=N and F） stretching vibrational frequencies in the supermolecule systems.The changes of thermodynamic properties from the monomer to dimer with the temperature ranging from 200.0 K to 800.0 K are obtained using the statistical thermodynamic method.It was found that three LAX-112/HF dimers all can be produced spontaneously from LAX-112 and HF at lower or room temperature.