Theoretical study on analytical potential function and spectroscopic parameters for CaF molecule
文献类型：期刊论文
| 作者 | Yang, CL; Zhang, X; Han, KL |
| 刊名 | journal of molecular structure-theochem
 |
| 出版日期 | 2004-06-14 |
| 卷号 | 678期号:1-3页码:183-188 |
| 关键词 | ab initio potential energy curve analytical potential energy function ground state |
| 产权排序 | 1;1 |
| 英文摘要 | the equilibrium properties and potential energy curves of the ground electronic state of caf have been calculated using the brueckner doubles calculation with a triples contribution added [bd(t)] and the gradient-corrected density functional theory with three-parameter exact exchange mixing (b3ly-p) method, with 6-311 + g*,6-311 + g(2df,2pd) and 6-311 + g(3df,3pd) basis sets. all the computational pecs are fitted to analytical potential energy functions using murrell-sorbie, huxley and tang-toennies potentials. based on this, the spectroscopic parameters are calculated, and then compared with some other theoretical and experimental data. (c) 2004 elsevier 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] | lying electronic states ; rydberg states ; calcium monofluoride ; ground-state ; ab-initio ; energy ; monohalides ; exchange ; model ; form |
| 收录类别 | SCI |
| 原文出处 | true |
| 语种 | 英语 |
| WOS记录号 | WOS:000221921400024 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/82239]  |
| 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, 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,Zhang, X,Han, KL. Theoretical study on analytical potential function and spectroscopic parameters for CaF molecule[J]. journal of molecular structure-theochem,2004,678(1-3):183-188. |
| APA | Yang, CL,Zhang, X,&Han, KL.(2004).Theoretical study on analytical potential function and spectroscopic parameters for CaF molecule.journal of molecular structure-theochem,678(1-3),183-188. |
| MLA | Yang, CL,et al."Theoretical study on analytical potential function and spectroscopic parameters for CaF molecule".journal of molecular structure-theochem 678.1-3(2004):183-188. |
入库方式： OAI收割
来源：大连化学物理研究所
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