B-Spline One-Center Method for Molecular Hartree-Fock Calculations
文献类型：期刊论文
| 作者 | Hu, Shi-Lin1,2; Zhao, Zeng-Xiu3; Shi, Ting-Yun1 |
| 刊名 | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
 |
| 出版日期 | 2014-04-05 |
| 卷号 | 114期号:7页码:441-448 |
| 关键词 | B-spline one-center method Hartree-Fock |
| 英文摘要 | We introduce one-center method in spherical coordinates to carry out Hartree-Fock calculations. Both the radial wave function and the angular wave function are expanded by B-splines to deal with electron-nucleus cusps, which results in the improved convergence for several typical closed-shell diatomic molecules with moderate basis numbers. B-splines could represent both the bound state and continuum state wave functions properly, and the present approach has been applied to investigate the ionization dynamics for H-2 in the intense laser field adopting single-active-electron model. (c) 2013 Wiley Periodicals, Inc. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical ; Mathematics, Interdisciplinary Applications ; Physics, Atomic, Molecular & Chemical |
| 研究领域[WOS] | Chemistry ; Mathematics ; Physics |
| 关键词[WOS] | ACCURATE VARIATIONAL DETERMINATION ; CONTINUUM WAVE-FUNCTIONS ; FINITE-ELEMENT METHOD ; DIATOMIC-MOLECULES ; MULTIPHOTON IONIZATION ; LCAO EXPANSION ; EQUATIONS ; H-2(+) ; PROGRAM ; HEH2+ |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000331373900002 |
| 公开日期 | 2015-07-14 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/1496]  |
| 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.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Natl Univ Def Technol, Dept Phys, Changsha 410073, Hunan, Peoples R China |
| 推荐引用方式 GB/T 7714 | Hu, Shi-Lin,Zhao, Zeng-Xiu,Shi, Ting-Yun. B-Spline One-Center Method for Molecular Hartree-Fock Calculations[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2014,114(7):441-448. |
| APA | Hu, Shi-Lin,Zhao, Zeng-Xiu,&Shi, Ting-Yun.(2014).B-Spline One-Center Method for Molecular Hartree-Fock Calculations.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,114(7),441-448. |
| MLA | Hu, Shi-Lin,et al."B-Spline One-Center Method for Molecular Hartree-Fock Calculations".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 114.7(2014):441-448. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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