| 混合式格点法解含时Schrodinger方程及其在动力学中的应用 |
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| 引用本文： | 葛华才,江逢霖. 混合式格点法解含时Schrodinger方程及其在动力学中的应用[J]. 复旦学报(自然科学版), 1992, 0(1) |
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| 作者姓名： | 葛华才 江逢霖 |
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| 作者单位： | 复旦大学化学系，复旦大学化学系 1989届博士研究生 |
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| 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。
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| 关 键 词： | 分子 动力学 交换反应 薛定谔方程 格点法 含时薛定谔方程 HF+H共线氢交换反应 |
A GRID METHOD OF MIXED TYPE FOR SOLVING THE TIME DEPENDENT SCHRODINGER EQUATION AND ITS APPLICATION IN CHEMICAL DYNAMICS |
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| Ge Huacai,Jiang Fenglin. A GRID METHOD OF MIXED TYPE FOR SOLVING THE TIME DEPENDENT SCHRODINGER EQUATION AND ITS APPLICATION IN CHEMICAL DYNAMICS[J]. Journal of Fudan University(Natural Science), 1992, 0(1) |
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| Authors: | Ge Huacai Jiang Fenglin |
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| Affiliation: | Department of Chemistry |
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| Abstract: | 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. |
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| Keywords: | molecule dynamics exchange reaction grid method time dependent Schrodinger equation hydrogen exchange reaction of colinear H+HF. |
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