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Ab initio geometries, electronic structures of MgB2 molecule
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
2004-05-31
DOI10.1016/j.theochem.2004.01.041
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
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
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.
语种英语
WOS记录号WOS:000221420900003
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被引频次:7[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/321008/139370
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 2640025, Peoples R China
2.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. Ab initio geometries, electronic structures of MgB2 molecule[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2004,677(1-3):11-14.
APA Yang, CL,Zhang, X,&Han, KL.(2004).Ab initio geometries, electronic structures of MgB2 molecule.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,677(1-3),11-14.
MLA Yang, CL,et al."Ab initio geometries, electronic structures of MgB2 molecule".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 677.1-3(2004):11-14.
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