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题名: MRCI potential curve and analytical potential energy function of the ground state of H-2
作者: Yang, CL;  Huang, YJ;  Zhang, X;  Han, KL
关键词: ab initio ;  potential energy curve ;  analytical potential energy function ;  ground state
刊名: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
发表日期: 2003-05-05
DOI: 10.1016/S0166-1280(03)00031-9
卷: 625, 页:289-293
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
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.
关键词[WOS]: CORRELATED MOLECULAR CALCULATIONS ;  GAUSSIAN-BASIS SETS ;  HYDROGEN MOLECULE ;  WAVE-FUNCTIONS ;  ATOMS
语种: 英语
WOS记录号: WOS:000182544100035
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138370
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.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

Recommended Citation:
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.
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