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Theoretical study on analytical potential function and spectroscopic parameters for CaF molecule; Theoretical study on analytical potential function and spectroscopic parameters for CaF molecule
Yang, CL; Zhang, X; Han, KL
关键词Ab Initio Ab Initio Potential Energy Curve Potential Energy Curve Analytical Potential Energy Function Analytical Potential Energy Function Ground State Ground State
刊名JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM ; JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
2004-06-14 ; 2004-06-14
DOI10.1016/j.theochem.2004.03.021 ; 10.1016/j.theochem.2004.03.021
678期:1-3页:183-188
收录类别SCI ; SCI
文章类型Article ; Article
项目归属1101 ; 1101
产权排名1;1 ; 1;1
WOS标题词Science & Technology ; Science & Technology ; Physical Sciences ; Physical Sciences
类目[WOS]Chemistry, Physical ; Chemistry, Physical
研究领域[WOS]Chemistry ; Chemistry
关键词[WOS]LYING ELECTRONIC STATES ; LYING ELECTRONIC STATES ; RYDBERG STATES ; RYDBERG STATES ; CALCIUM MONOFLUORIDE ; CALCIUM MONOFLUORIDE ; GROUND-STATE ; GROUND-STATE ; AB-INITIO ; AB-INITIO ; ENERGY ; ENERGY ; MONOHALIDES ; MONOHALIDES ; EXCHANGE ; EXCHANGE ; MODEL ; MODEL ; FORM ; FORM
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.; 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.
语种英语 ; 英语
原文出处查看原文 ; 查看原文
WOS记录号WOS:000221921400024 ; WOS:000221921400024
引用统计
被引频次:32[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/82239
专题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
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Yang, CL,Zhang, X,Han, KL. Theoretical study on analytical potential function and spectroscopic parameters for CaF molecule, Theoretical study on analytical potential function and spectroscopic parameters for CaF molecule[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2004, 2004,678, 678(1-3):183-188, 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.
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