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题名: Theoretical study on analytical potential function and spectroscopic parameters for CaF molecule
作者: Yang, CL;  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: 2004-06-14
DOI: 10.1016/j.theochem.2004.03.021
卷: 678, 期:1-3, 页:183-188
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: 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.
关键词[WOS]: LYING ELECTRONIC STATES ;  RYDBERG STATES ;  CALCIUM MONOFLUORIDE ;  GROUND-STATE ;  AB-INITIO ;  ENERGY ;  MONOHALIDES ;  EXCHANGE ;  MODEL ;  FORM
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000221921400024
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/82239
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, 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,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.
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