Potential Energy Curves and Interpretation of Electronic Spectrum of the Yttrium Nitride
文献类型：期刊论文
| 作者 | Dou, Xiaotong1; Han, Huixian2; Zhai, Gaohong3; Suo, Bingbing1 |
| 刊名 | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
 |
| 出版日期 | 2011-11-05 |
| 卷号 | 111页码:3378-3384 |
| 关键词 | yttrium nitride (YN) excited states potential energy curves CASPT2 |
| ISSN号 | 0020-7608 |
| DOI | 10.1002/qua.23002 |
| 英文摘要 | Potential energy curves of 14 electronic states of yttrium nitride (YN) are calculated by using multistate complete active space second order perturbation theory; The ground state is predicted as X-1 Sigma(+) and has the equilibrium bond length of 1.809 angstrom and vibrational frequency of 658 cm(-1). Two low-lying excited states, a(3)Sigma(+) and A(1)Sigma(+), locate at 2,360 and 3,670 cm(-1) higher than the ground state, which are in agreement with experimental excitation energies of 2,423 and 3,700 cm(-1), respectively. The high-order singlet, the D-1 Pi state, lies at 19,232 cm(-1) above the ground state with the equilibrium bond length of 2.057 angstrom and vibrational frequency of 562 cm(-1). The D-1 Pi -> X-1 Sigma transition is dipole allowed and may contribute to spectra of YN in visible region. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem 111: 3378-3384, 2011 |
| WOS关键词 | TRANSFORM EMISSION-SPECTROSCOPY ; X-1-SIGMA(+) GROUND-STATE ; TRANSITION-METAL ; GEOMETRIC STRUCTURES ; ROTATIONAL ANALYSIS ; EXCITED-STATES ; SCN ; YN ; MONONITRIDE ; MOLECULE |
| 资助项目 | National Natural Science Foundation of China[10747006] ; National Natural Science Foundation of China[10947182] ; Education Department of Shaanxi Province, China[09JK789] |
| WOS研究方向 | Chemistry ; Mathematics ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000295110300020 |
| 出版者 | WILEY-BLACKWELL |
| 资助机构 | National Natural Science Foundation of China ; Education Department of Shaanxi Province, China |
| 源URL | [http://119.78.100.186/handle/113462/33923]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Suo, Bingbing |
| 作者单位 | 1.NW Univ Xian, Inst Modern Phys, Xian 710069, Shaanxi, Peoples R China 2.NW Univ Xian, Dept Phys, Xian 710069, Shaanxi, Peoples R China 3.NW Univ Xian, Coll Chem & Mat Sci, Minist Educ, Key Lab Synthet & Nat Funct Mol Chem, Xian 710069, Shaanxi, Peoples R China |
| 推荐引用方式 GB/T 7714 | Dou, Xiaotong,Han, Huixian,Zhai, Gaohong,et al. Potential Energy Curves and Interpretation of Electronic Spectrum of the Yttrium Nitride[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2011,111:3378-3384. |
| APA | Dou, Xiaotong,Han, Huixian,Zhai, Gaohong,&Suo, Bingbing.(2011).Potential Energy Curves and Interpretation of Electronic Spectrum of the Yttrium Nitride.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,111,3378-3384. |
| MLA | Dou, Xiaotong,et al."Potential Energy Curves and Interpretation of Electronic Spectrum of the Yttrium Nitride".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 111(2011):3378-3384. |
入库方式： OAI收割
来源：近代物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。