关键词: 稳定性, 从头计算法, 异构化, 国家教委高等学校博士学科点专项科研基金, 甲酰氧离子

On the basis of ab initio calculations, the titled isomerization has been analysed using Thermodynamics and Transition State Theory (TWT) with Wigner correction. The thermodynamic functions of the reactant, product and transition state, and the equilibrium constants, rate constants and A factor of the isomerization have been given, at normal pressure and at the temperature range from 200-2500K.

Key words: STABILITY, AB INITIO CALCULATION, ISOMERIZATION