Accurate one-centre method for hydrogen molecular ion calculation using B-spline-type basis sets in strong magnetic fields
文献类型：期刊论文
| 作者 | Zhang, Yuexia1; Liu, Qiang2; Shi, Tingyun3 |
| 刊名 | JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
 |
| 出版日期 | 2012-04-28 |
| 卷号 | 45期号:8 |
| 英文摘要 | An accurate one-centre method is here applied to the calculation of the equilibrium distances and the energies for the hydrogen molecular ion in magnetic fields ranging from 10(9)G to 4.414 x 10(13) G. Both the radial and angular wavefunctions were expanded in terms of optimization B-splines. The slow convergence problem in the general one-centre method and singularities at the nuclear positions of the H-2(+) were solved well. The accuracy of the one-centre method has been improved in this way. We compared our results with those generated by high-precision methods from published studies. Equilibrium distances of the 1 sigma(g,u), 1 pi(g,u), 1 delta(g,u) and 2 sigma(g) states of the H-2(+) in strong magnetic fields were found to be accurate to three to four significant digits at least up to 2.35 x 10(12) G, even for the antibonding states 1 sigma(u), 1 pi(g) and 1 delta(u), whose equilibrium distances R-eq are very large. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Optics ; Physics, Atomic, Molecular & Chemical |
| 研究领域[WOS] | Optics ; Physics |
| 关键词[WOS] | AB-INITIO CALCULATIONS ; ATOM |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000302778700004 |
| 公开日期 | 2015-07-14 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/1571]  |
| 专题 | 武汉物理与数学研究所_理论与交叉研究部 |
| 作者单位 | 1.Chongqing Univ, Dept Phys, Chongqing 400044, Peoples R China 2.Luoyang Normal Univ, Dept Phys & Elect Informat, Luoyang 471022, Peoples R China 3.Chinese Acad Sci, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Yuexia,Liu, Qiang,Shi, Tingyun. Accurate one-centre method for hydrogen molecular ion calculation using B-spline-type basis sets in strong magnetic fields[J]. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS,2012,45(8). |
| APA | Zhang, Yuexia,Liu, Qiang,&Shi, Tingyun.(2012).Accurate one-centre method for hydrogen molecular ion calculation using B-spline-type basis sets in strong magnetic fields.JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS,45(8). |
| MLA | Zhang, Yuexia,et al."Accurate one-centre method for hydrogen molecular ion calculation using B-spline-type basis sets in strong magnetic fields".JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS 45.8(2012). |
入库方式： OAI收割
来源：武汉物理与数学研究所
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