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题名: Ab initio geometries, electronic structures of MgB2 molecule
作者: Yang, CL;  Zhang, X;  Han, KL
关键词: ab initio ;  electronic structure ;  harmonic vibrational frequencies ;  ground state
刊名: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
发表日期: 2004-05-31
DOI: 10.1016/j.theochem.2004.01.041
卷: 677, 期:1-3, 页:11-14
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: Ab initio methods with 6-311G* and cc-pVTZ basis sets have been used to calculate the equilibrium geometries and vibrational properties of nine states of MgB2 molecule. The present computational results predict that the ground state is the singlet state (1)A(1) of T-shaped C-2v (B-Mg-B) equilibrium geometry. The energy of the triplet state B-3(1) of this geometry is only 421 cm(-1) higher than that of the ground state at CCSD(T)/cc-pVTZ level although 2935 cm(-1) lower at QCISD/6-311G* level. This indicates that the electron correlation effect is very important and it is difficult to distinguish these two states only by their total energies. However, the calculated harmonic vibrational frequencies and the bond length of these two states are obviously different and they may be used to identify the ground state (1)A(1) from state B-3(1). The dissociation channel MgB2 double right arrow Mg + B-2 is considered as the preferred one for the ground state X(1)A(1) according to the dissociation energies of different channels. (C) 2004 Elsevier B.V. All rights reserved.
关键词[WOS]: QUADRATIC CONFIGURATION-INTERACTION ;  CRITICAL-CURRENT DENSITY ;  COUPLED-CLUSTER SINGLES ;  SUPERCONDUCTING MGB2 ;  THIN-FILMS ;  TRANSITION-TEMPERATURE ;  MAGNESIUM DIBORIDE ;  39 K ;  FIELD ;  CCSD
语种: 英语
WOS记录号: WOS:000221420900003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139370
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 2640025, Peoples R China
2.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. Ab initio geometries, electronic structures of MgB2 molecule[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2004,677(1-3):11-14.
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