Potential energy curves and interpretation of electronic spectrum of the rhodium monoxide
文献类型：期刊论文
| 作者 | Suo, Bingbing1; Han, Huixian1; Lei, Yibo1; Zhai, Gaohong2; Wang, Yubin1; Wen, Zhenyi1 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
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| 出版日期 | 2009-03-07 |
| 卷号 | 130页码:5 |
| 关键词 | bond lengths configuration interactions dissociation energies excited states ground states potential energy surfaces rhodium compounds spin-orbit interactions visible spectra |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.3079325 |
| 英文摘要 | Potential energy curves of 17 electronic states of rhodium monoxide (RhO) are calculated by multireference configuration interaction with single and double excitations (MRCISD). The ground state of RhO is determined to be a (4)Sigma(-) state with equilibrium bond length of 1.710 A and harmonic vibrational frequency of 825 cm(-1) at the MRCISD level of theory. It dissociates into Rh((4)F)+O((3)P) with a dissociation energy of 3.77/4.26 eV (MRCISD/MRCISD+Q), which is in agreement with the experimental value of 4.19 +/- 0.43 eV. Two low-lying excited states a (2)Sigma(-) and b(2)Pi are located at 4152 and 7154 cm(-1) above the ground state. The b(2)Pi with the adjacent (2)Delta, (4)Delta, and (2)Pi(II) states can be strongly coupled via spin-orbit interaction leading to a large splitting between b (2)Pi(3/2)-b (2)Pi(1/2) states with the value of 2422 cm(-1), which is comparable with the experimental value of 2400 cm(-1). Two higher doublets, c(2)Pi and d(2)Pi, have the same dominant configuration, 10 sigma(2)11 sigma(2)12 sigma(1)5 pi(4)6 pi(3)2 delta(3), and their transitions to the ground state, i.e., c(2)Pi ->(4)Sigma(-) and d(2)Pi ->(4)Sigma(-), correspond to the two visible bands of RhO. |
| WOS关键词 | LASER-INDUCED FLUORESCENCE ; DENSITY-FUNCTIONAL CALCULATIONS ; TRANSITION-METAL OXIDES ; CONTRACTED CI METHOD ; GROUND-STATE ; HYPERFINE-STRUCTURE ; VISIBLE SPECTRUM ; INFRARED-SPECTRA ; GASEOUS COO ; RED SYSTEM |
| 资助项目 | National Science Foundation of China[10747006] ; National High Technology Research and Development Program of China ; The Ministry of Science and Technology, PRC[2006AA01A119] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000264522900011 |
| 出版者 | AMER INST PHYSICS |
| 资助机构 | National Science Foundation of China ; National High Technology Research and Development Program of China ; The Ministry of Science and Technology, PRC |
| 源URL | [http://119.78.100.186/handle/113462/30985]  |
| 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.Northwest Univ, Inst Modern Phys, Xian 710069, Shaanxi, Peoples R China 2.Northwest Univ, Minist Educ, Dept Chem, Key Lab Synthet & Nat Funct Mol Chem, Xian 710069, Shaanxi, Peoples R China |
| 推荐引用方式 GB/T 7714 | Suo, Bingbing,Han, Huixian,Lei, Yibo,et al. Potential energy curves and interpretation of electronic spectrum of the rhodium monoxide[J]. JOURNAL OF CHEMICAL PHYSICS,2009,130:5. |
| APA | Suo, Bingbing,Han, Huixian,Lei, Yibo,Zhai, Gaohong,Wang, Yubin,&Wen, Zhenyi.(2009).Potential energy curves and interpretation of electronic spectrum of the rhodium monoxide.JOURNAL OF CHEMICAL PHYSICS,130,5. |
| MLA | Suo, Bingbing,et al."Potential energy curves and interpretation of electronic spectrum of the rhodium monoxide".JOURNAL OF CHEMICAL PHYSICS 130(2009):5. |
入库方式： OAI收割
来源：近代物理研究所
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