摘要
本文计算了基态自由基N2H（2A′）的平衡几何、离解能、偶极矩、力常数和振动频率。由此导出N2H的分析势能函数,它正确地描述了反应N2H→N2+H和N2H→NH+N的动力学特征,其活化能分别为14.07和150.12Kcal/mole,逆反应的活化能分别为17.53和9.685Kcal/mole。N2H中氢内迁移活化能为64.6Kcal/mole。发现了亚稳的氢键构型N—H…N。
The present paper is to provide the calculated results of equilibrium geometry, energy, dipole moment, force constants and vibration frequencies for the ground state free radical N_2H(~2A'), from which an analytical potential function has been derived. This function is successfully used for describing the dynamical features of reactions N_2H→N+H and N_2H→NH+N, thier activation energies are equal to 14.07 and 150.12kcal/mole for the forward, 17.53 and 9.685kcal/mole for the reverse reactions, respectively. There is a potential barrier of 64.6kcal/mole for the intramolecular hydrogen migration in N_2H.A metastable hydrogen bond structure N-H…N has been discovered.
