摘要
利用密度泛函理论（DFT）并结合范德华力校正（vdW-DF2）研究了TATB晶体的状态方程与振动性质。对TATB晶体部分振动模式进行了重新分配。研究了0—8．5GPa加压过程TATB晶体振动耦合以及分子间相互作用过程。结果表明，TATB晶体内NH2和NO2振动耦合强烈。波数为1100—1500cm-1时，由于NH2与NO2以及苯环振动耦合，振动尤其复杂。随着压力增加，TATB相邻层分子相互弯曲靠近，引起NH2平面外弯曲振动或摆动与NO2剪切振动耦合，表明分子间氢键作用增强。
The equation of state and vibration properties of TATB crystal were investigated by using the density functional theory （DFT） and combining with van der Walls force correction （vdW-DF2）. The partial vibration modes of TATB crystal were reassigned. Vibration mode coupling and the intermolecular interaction process were studied under pressure process up 8.5 GPa. Results show that the NO2 and NH2 vibrations were strongly coupled in TATB crystal. The vibration in the wave number range of 1100 cm-1 to 1500 cm-1 is particularly complex because of the coupling of NH2 with NO2 and benzene ring vibrations. With increasing pressure, TATB molecules from neighboring layers bend and close to each other, causing a coupling of NH2 plane twist vibration or wag with NOz shear vibration, indicating a strengthening of intermolecular hydrogen bonding.
出处
《含能材料》
EI
CAS
CSCD
北大核心
2016年第7期625-631,共7页
Chinese Journal of Energetic Materials
基金
中国工程物理研究院科学技术发展基金资助课题(2013A0302013)
关键词
TATB
状态方程
振动性质
密度泛函理论
TATB
equation of state
vibration properties
density functional theory （DFT）
