Application of Ab Initio Theories and DTF Theories to Study on Molecular Geometry Structure and Thermodynamic Properties of TATB

摘要

TATB has not only great power and appropriate sensitivity but also keeps extraordinary stability under shock, impact and thermal initiation conditions, however, however, its stable molecular structure and reactive hazard have not been clearly identified. In this paper, the molecular geometry structure of TATB is optimized, and its bond length, bond angles are calculated with ab initio and density functional theories. Frequency analysis is also performed at the B3LYP/6-31G level to identify the molecular structures and the local minimum structures. It is confirmed that TATB has only one stable structure. The Total Energy, Zero Point Vibrational Energy(ZPVE), Specific Heat and Entropy are calculated. Thermal Energy are respective 114.907 and 109.388 kJ/mol in according with ab intio theories and DFT theories, which are quietly close to t he experimental value 107.1 kJ/mol.