摘要
本文拟合CI计算结果求得了基态He_3^+的多体项展式分析势能函数,标准偏差为0.05eV.根据该势能面,研究了He+He_2^+交换反应的动力学行为,得到其交换反应速度常数为4.26×10^(13)cm^3·s^(-1)·mole^(-1)(320K),活化能为0.18kcal/mole.
A many-body expansion analytical function has been derived by fitting to CI results calculated by Ackermann et al(Mol. Phys. 68, 279(1989)). The optimum function gives a standard deviation to data points of 0.05 eV. The surface as a triangular graph shows a linear symmetrical minimum with a distance of R_e=2.3251 Bohr as well as a T-shaped metasta-ble molecule, which are in good agreement with the CI study. According to this function, a quasiclassical trajectory study of the thermoneutral helium exchange reaction was made. Reactive cross sections have been obtained at 220,270 and 320K. From the 320K results a rate constant has been obtained of 4.26×10^(13)cm^3·s^(-1)·mole^(-1).
