摘要
提出一种混合式格点法的数值积分方法,以求解含时间的Schrdjnger方程。这一方法综合了隐式法和显式法的长处,而计算时间却比通常的隐式法约低两个数量级。还用本方法计算了氢与氟化氢的共线氢交换反应,得到的结果与实验值一致。
A grid method of mixed type for integration numberically has been proposed and has been applied to solve the time dependent Schrodinger equation. The method combines the meritse of the implicit type method and the explicit type method, and the CPU time is reduced by about two orders of magnititude with this mixed type method as compare to the conventional implicit one. The method then is applied to investigate the hydrogen exchange reaction of colinear H+HF, the results obtained is in agreement with the experiment.
出处
《复旦学报（自然科学版）》
CAS
CSCD
北大核心
1992年第1期6-12,共7页
Journal of Fudan University：Natural Science
基金
国家自然科学基金
关键词
格点法
薛氏方程
分子
动力学
molecule, dynamics, exchange reaction
grid method, time dependent Schrodinger equation, hydrogen exchange reaction of colinear H+HF.
