| 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 |
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| 引用本文： | 谷桂初,周庆,和永寿,张中明.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[J].云南师范大学学报(自然科学版),2008,28(1):43-47. |
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| 作者姓名： | 谷桂初 周庆 和永寿 张中明 |
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| 作者单位： | 云南大学物理系,云南,昆明,650091 |
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| 摘 要： | 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.
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| 关 键 词： | 时域有限差分法 计算区间 Murrell-Scrbie函数 量子计算 the finite - difference time - domain method the computing interval Murrell -Sorbie function quantum calculation 有限差分计算 双原子 分子振动 区间 方法 Vibration Molecular Calculation domain Time difference Finite Interval Computing show validity ease paper Schridinger equation FDTD |
| 文章编号： | 1007-9793（2008）01-0047-05 |
| 收稿时间： | 2007-07-02 |
| 修稿时间： | 2007年7月2日 |
One Approach of Specifying the Computing Interval in the Finite - difference Time - domain Calculation of Diatomic Molecular Vibration |
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| Gu Gui-chu,Zhou Qing,He Yong-shou,Zhang Z M.One Approach of Specifying the Computing Interval in the Finite - difference Time - domain Calculation of Diatomic Molecular Vibration[J].Journal of Yunnan Normal University (Natural Sciences Edition),2008,28(1):43-47. |
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| Authors: | Gu Gui-chu Zhou Qing He Yong-shou Zhang Z M |
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| Abstract: | To reduce the calculation cost and improve the calculation efficiency, the appropriate computinginterval has to be chosen. One approach of specifying the computing intervals in the diatomie molecular vibra-tion problems is presented, which is based on the potential function and the action mechanism of diatomic mole-cule. The approach is used for the finite - difference time - domain (FDTD) calculation of the time - depend-ent Schridinger equation. The ease of Murrell - Sorbic potential function is detailed in this paper. As numericalresults, the problems of molecules CO and N2 are considered to show the validity of the approach. |
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| Keywords: | the finite - difference time - domain method the computing interval Murrell - Sorbie function quantum calculation |
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