摘要
Based on the ab initio calculated results, the thermodynamic functions and kinetic paramters of the gas-phase hydrolysis of CF3C(O)F to CF3COOH have been calculated in the temperature range 200-1500 K with statistical thermodynamic method and Eyring’s transition state theory. The heat capacities of some important species ocurring in the reactions have been calculated and fitted in the formula (a + bT + cT2 + dT3 + eT4).
Based on the ab initio calculated results, the thermodynamic functions and kinetic paramters of the gas-phase hydrolysis of CF3C(O)F to CF3COOH have been calculated in the temperature range 200-1500 K with statistical thermodynamic method and Eyring's transition state theory. The heat capacities of some important species ocurring in the reactions have been calculated and fitted in the formula (a + bT + cT2 + dT3 + eT4).
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1996年第4期361-364,共4页
Acta Physico-Chimica Sinica
基金
国家自然科学基金
