MRCI potential curve and analytical potential energy function of the ground state of H-2
文献类型：期刊论文
| 作者 | Yang, CL; Huang, YJ; Zhang, X; Han, KL |
| 刊名 | journal of molecular structure-theochem
 |
| 出版日期 | 2003-05-05 |
| 卷号 | 625页码:289-293 |
| 关键词 | ab initio potential energy curve analytical potential energy function ground state |
| 英文摘要 | the potential energy curve of the ground electronic state of h-2 has been calculated using valence internally contracted multireference configuration interaction calculations and augmented correlation consistent basis sets(aug-cc-pv6z). these give bond dissociation energy d-e = 4.7446 ev, which is very close to other theoretical values in the literature. the ab initio potential energies have been fitted to analytical potential energy function (apef) using a 5-parameter muffell-sorbie potential energy function. based on the apef, we have calculated the spectroscopic parameters of the state and compared with the experimental data available at present. (c) 2003 elsevier science b.v. all rights reserved. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | correlated molecular calculations ; gaussian-basis sets ; hydrogen molecule ; wave-functions ; atoms |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000182544100035 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/138370]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Yantai Normal Univ, Dept Phys, Yantai 264025, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat Chem, Dalian 116023, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yang, CL,Huang, YJ,Zhang, X,et al. MRCI potential curve and analytical potential energy function of the ground state of H-2[J]. journal of molecular structure-theochem,2003,625:289-293. |
| APA | Yang, CL,Huang, YJ,Zhang, X,&Han, KL.(2003).MRCI potential curve and analytical potential energy function of the ground state of H-2.journal of molecular structure-theochem,625,289-293. |
| MLA | Yang, CL,et al."MRCI potential curve and analytical potential energy function of the ground state of H-2".journal of molecular structure-theochem 625(2003):289-293. |
入库方式： OAI收割
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。