Analytical potential energy function and spectroscopic parameters for the ground and excited states of NaH
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 | 2004-05-14 |
| 卷号 | 676期号:1-3页码:209-213 |
| 关键词 | potential energy curve analytical potential energy function vibrational energy level rotational constant spectroscopic parameter |
| 产权排序 | 1;1 |
| 英文摘要 | set of energies at different internuclear distances for the ground electronic state and two excited electronic states of nah molecule have been calculated using valence internally contracted multireference configuration interaction(mrci) including davidson correction and three basis sets. then, a potential energy curve (pec) for each state was determined by extrapolating mrci energies to the complete basis sets limit. based on the pecs, accurate vibrational energy levels and rotational constants were determined. the computational pecs are were fitted to analytical potential energy functions using the murrell-sorbie potential function. then, accurate spectroscopic parameters were calculated. compared with experimental results, values obtained with the basis set extrapolation yield a potential energy curve that gives accurate vibrational energy levels, rotational constants and spectroscopic parameters for the nah molecule. (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] | basis-set convergence ; ab-initio ; curves ; limit ; dimer ; atoms |
| 收录类别 | SCI |
| 原文出处 | true |
| 语种 | 英语 |
| WOS记录号 | WOS:000221351100032 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/82237]  |
| 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.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat Chem, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.Yantai Normal Univ, Dept Phys, Yantai 264025, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yang, CL,Zhang, X,Han, KL. Analytical potential energy function and spectroscopic parameters for the ground and excited states of NaH[J]. journal of molecular structure-theochem,2004,676(1-3):209-213. |
| APA | Yang, CL,Zhang, X,&Han, KL.(2004).Analytical potential energy function and spectroscopic parameters for the ground and excited states of NaH.journal of molecular structure-theochem,676(1-3),209-213. |
| MLA | Yang, CL,et al."Analytical potential energy function and spectroscopic parameters for the ground and excited states of NaH".journal of molecular structure-theochem 676.1-3(2004):209-213. |
入库方式： OAI收割
来源：大连化学物理研究所
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