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题名: Analytical potential energy function and spectroscopic parameters for the ground and excited states of NaH
作者: Yang, CL;  Zhang, X;  Han, KL
关键词: potential energy curve ;  analytical potential energy function ;  vibrational energy level ;  rotational constant ;  spectroscopic parameter
刊名: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
发表日期: 2004-05-14
DOI: 10.1016/j.theochem.2004.02.010
卷: 676, 期:1-3, 页:209-213
收录类别: SCI
文章类型: Article
项目归属: 1101
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
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.
关键词[WOS]: BASIS-SET CONVERGENCE ;  AB-INITIO ;  CURVES ;  LIMIT ;  DIMER ;  ATOMS
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000221351100032
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/82237
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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