A modified one-center method for molecular electronic structure calculation: An application to H-2(+)
文献类型：期刊论文
| 作者 | Ting-Yun, S; Zhan-Jun, Z; Bai-Wen, L |
| 刊名 | MODERN PHYSICS LETTERS B
 |
| 出版日期 | 2004-02-10 |
| 卷号 | 18期号:2-3页码:113-119 |
| 关键词 | hydrogen molecular ion one-center method B-spline |
| 英文摘要 | A modified one-center expansion method for calculating the electronic structures of the single-electron molecule is developed. Both the radial and the angular wave functions are expanded in terms of B-splines. Using the special properties of B-splines, we build the nuclear positions into the basis functions, which makes our method approximate well the cusps of the electronic wave functions and accordingly considerably improve the convergence of eigenenergies. As a test, the five lowest sigma electronic states of the H-2(+) molecule are calculated at the equilibrium bond length (about 2 a.u.). The energies reach an accuracy of 10(-5) a.u. and partly even of 10(-6) a.u. In addition, the potential applications of the present method to the electron-capture processes in ion-atom collisions are discussed. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Physics, Applied ; Physics, Condensed Matter ; Physics, Mathematical |
| 研究领域[WOS] | Physics |
| 关键词[WOS] | BASIS-SETS ; B-SPLINES ; DISSOCIATIVE PHOTOIONIZATION ; HYDROGEN-ATOM ; IONIZATION ; EXPANSION ; H-2+ |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000220733700006 |
| 公开日期 | 2015-12-08 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/8987]  |
| 专题 | 武汉物理与数学研究所_2011年以前论文发表（包括2011年） |
| 作者单位 | 1.Chinese Acad Sci, Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China 2.Chinese Ctr Adv Sci & Technol World Lab, Beijing, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ting-Yun, S,Zhan-Jun, Z,Bai-Wen, L. A modified one-center method for molecular electronic structure calculation: An application to H-2(+)[J]. MODERN PHYSICS LETTERS B,2004,18(2-3):113-119. |
| APA | Ting-Yun, S,Zhan-Jun, Z,&Bai-Wen, L.(2004).A modified one-center method for molecular electronic structure calculation: An application to H-2(+).MODERN PHYSICS LETTERS B,18(2-3),113-119. |
| MLA | Ting-Yun, S,et al."A modified one-center method for molecular electronic structure calculation: An application to H-2(+)".MODERN PHYSICS LETTERS B 18.2-3(2004):113-119. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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