The quasi-classical trajectory (QCT) method based on the extended London—Eyring—Polanyi—Sato potential energy surface is used to investigate the product vibrational distribution, angular distribution and angle-resolved kinetic distribution of the reaction Ba+C3H7Br→BaBr+C3H7 at 2.58 kcal/mol. The calculated results show that the product BaBr vibrational distribution is quite hot, the vibrational population peaks are located at v = 12, and the angular product distribution tends to backward scattering. The calculated angle-resolved kinetic distribution shows that the kinetic distribution is obviously related to angle. The QCT results are always qualitatively acceptable and sometimes even quantitatively.

The characteristics of ground state X2Πi and the first excited state A2Σ+ of HF+ under spin-orbit coupling are studied by using the multi-configuration quasi-degenerate perturbation theory. The vertical excited energy is v[2Π1/2 (v = 0)→ X2Π3/2(v = 0)] = 285.176 cm-1, and the potential energy curves of the splitting electronic states X2Π3/2, 2Π1/2 of X2Πi are obtained. The analytical potential functions of these states are derived by employing the Murrell- Sorbie function (M-S) and the least-square fitting method, and then the spectroscopic constants for X2Π3/2, 2Π1/2 and A2Σ+ are derived from the M-S function. All the spectroscopic data and the analytical potential functions for states X2Π3/2 and 2Π1/2 are given for the first time in our calculation.