在时域有限差分计算双原子分子振动中的一种确定计算区间的方法(英文)

One Approach of Specifying the Computing Interval in the Finite-difference Time-domain Calculation of Diatomic Molecular Vibration

选择合适的计算区间有利于减少计算成本和提高计算效率。基于双原子分子势能函数和其原子核间的作用机制,提出了一种确定双原子分子振动问题中的计算区间的方法。该方法用于时域有限差分计算含时薛定谔方程中。并详细讨论了Murrell-Sorbie势能函数下该方法的具体表达式,同时以双原子分子一氧化碳和氮气为例进一步说明该方法的有效性和正确性。

To reduce the calculation cost and improve the calculation efficiency, the appropriate computing interval has to be chosen. One approach of specifying the computing intervals in the diatomic molecular vibration problems is presented, which is based on the potential function and the action mechanism of diatomic molecule. The approach is used for the finite - difference time - domain （FDTD） calculation of the time - dependent Schroedinger equation. The case of Murrell - Sorbie potential function is detailed in this paper. As numerical results, the problems of molecules CO and N2 are considered to show the validity of the approach.