| 用B样条函数计算氢分子离子的能级和波函数 |
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| 引用本文： | 周效信,赵松峰,李伟,李晓娇.用B样条函数计算氢分子离子的能级和波函数[J].原子与分子物理学报,2012,29(2):205-210. |
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| 作者姓名： | 周效信 赵松峰 李伟 李晓娇 |
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| 作者单位： | 西北师范大学物理与电子工程学院,甘肃省原子分子物理与功能材料重点实验室,兰州730070 |
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| 基金项目： | 国家自然科学基金(批准号: 11044007, 11164025, 11064013), 高等学校博士学科点专项科研基金(批准号: 20096203110001，20116203120001), 西北师范大学创新项目(批准号:NWNU-KJCXGC-03-62, NWNU-KJCXGC-03-70) 资助的课题 |
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| 摘 要： | 采用B样条函数展开方法数值求解了氢分子离子的定态薛定谔方程,计算了不同核间距时氢分子离子的基态和第一激发态的能级,结果表明,将氢分子离子的核位置作为B样条函数的节点,即使对较大的核间距,基态和第一激发态的能级值仍可达到很高的精度,所得基态径向波函数与用GAUSSIAN化学软件计算的结果符合得很好.
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| 关 键 词： | B样条函数 定态薛定谔方程 氢分子离子的能级和波函数 |
| 收稿时间： | 3/5/2011 12:00:00 AM |
Calculation of energy levels and wavefunctions of hydrogen molecular ion using B-splines function |
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| ZHOU Xiao-Xin
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ZHAO Song-Feng
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LI Wei
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LI Xiao-Jiao.Calculation of energy levels and wavefunctions of hydrogen molecular ion using B-splines function[J].Journal of Atomic and Molecular Physics,2012,29(2):205-210. |
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| Authors: | ZHOU Xiao-Xin ZHAO Song-Feng LI Wei LI Xiao-Jiao |
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| Institution: | (Key Laboratory of Atomic and Molecular Physics & Functional Materials of Gansu Province, College of Physics and Electronic Engineering,Northwest Normal University,Lanzhou 730070,China) |
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| Abstract: | Energy levels and wavefunctions of the ground state and the first excited state of hydrogen molecular ion are calculated by solving stationary Schr?dinger equation with B-splines functions. By adopting nuclear positions as knots of B-splines basis, high accurancy of energy levels of the ground state and the first excited state for hydrogen molecular ion can be reached even for the larger internuclear separations, and our dependent radial wavefunctions of the ground state are in a good agreement with those computated from GAUSSIAN chemistry software. |
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| Keywords: | B-splines function Stationary Schr?dinger equation Energy levels and wavefunctions of hydrogen molecular ion |
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