Ab initio geometries, electronic structures of MgB2 molecule
文献类型：期刊论文
| 作者 | Yang, CL; Zhang, X; Han, KL |
| 刊名 | journal of molecular structure-theochem
 |
| 出版日期 | 2004-05-31 |
| 卷号 | 677期号:1-3页码:11-14 |
| 关键词 | ab initio electronic structure harmonic vibrational frequencies ground state |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000221420900003 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/139370]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 GB/T 7714 | 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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