OX(X=H、D、T)分子第一激发态(A^2Σ^+)的离解能和解析势能函数

DISSOCIATION ENERGY AND ANALYTIC POTENTIAL ENERGY FUNCTIONS FOR HYDROGEN ISOTOPIC MOLECULES OF OX(X=H,D,T)

研究氢同位素OX(X=H、D、T)分子第一激发态(A2Σ+)的离解能和解析势能函数。首先,根据光谱常数导出氢同位素OX分子第一激发态(A2Σ+)的力常数和离解能,基于同位素效应计算OT(A2Σ+)的光谱常数。进而利用逆向法计算氢同位素OH、OD、OT双原子分子第一激发态(A2Σ+)的解析势能函数。并将OH分子第一激发态(A2Σ+)和基态(X2Π)的势能曲线进行了比较。确定了OH分子第一激发态(A2Σ+)的垂直激发能,与文献结果一致。这一结论可用于重水提氚的热力学与分子反应动力学研究。

The spectroscopic data of the first excited state （A^2Σ^＋） of OT molecule are calculated by using the isotopic effect. The force constants and the dissociation energies of the first excited state for hydrogen isotopic OH, OD and OT molecules are derived by the so-called converse method using spectroscopic data. Furthermore, the potential energy functions of hydrogen isotopic OH, OD and OT molecules are educed. Compared the potential energy curves of the first excited state （A^2Σ^＋） with the ground state （X 2Π）, we obtain the vertical excitation energy for the first excited state （A^2Σ^＋） of OH molecule. It is in good agreement with some references. This result can also be used for the thermodynamics and molecular reaction dynamics for separating T2 from heavy water.