Theoretical Study of Rg￠NO (Rg=He, Ne, Ar and Kr) Complexes
文献类型：期刊论文
| 作者 | Sisheng Wang3; Ruihong Kong3; Liusi Sheng3; Liqing Hao3; Shikang Zhou3; Zhenya Wang3 |
| 刊名 | chinese journal of chemical physics
 |
| 出版日期 | 2007 |
| 卷号 | 20 |
| 关键词 | Rg·NO clusters Theoretical calculation Ionization energy Dissociation energy |
| ISSN号 | 1674-0068 |
| 其他题名 | Theoretical Study of Rg￠NO (Rg=He, Ne, Ar and Kr) Complexes |
| 英文摘要 | Rg·NO (Rg=He, Ne, Ar and Kr) complexes were studied using ab initio calculations. The neutral Rg·NO complex geometry and vibrational frequencies were calculated with the cc-pVDZ basis set at the CCSD(T) level of theory. The calculations show that the geometry of the Rg·NO complexes is a skewed T-shape with the Rg atom on the oxygen side of the NO molecule, and that the Rg–N–O bond angle increases with mass. The dissociation energies (DE) and ionization energies (IE) of the neutral Rg·NO complexes, and the dissociation energies of Rg·NO~+ ionic complexes were calculated using Gaussian-2 (G2) methods and a high accuracy energy model. The ionization energies of the neutral Rg·NO complexes range from 9.265 eV for He·NO to 9.132 eV for Kr·NO and the dissociation energies of Rg·NO~+ range from 0.017 eV for He·NO~+ to 0.156 eV for Kr·NO~+, in line with the expectation based on the increasing polarizability of the Rg atom. |
| 语种 | 英语 |
| CSCD记录号 | CSCD:3089300 |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/98782]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 作者单位 | 1.Environment Spectroscopy Laboratory, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences 2.Environment Spectroscopy Laboratory, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences 3.University of Science and Technology of China 4.University of Science and Technology of China 5.University of Science and Technology of China 6.Environment Spectroscopy Laboratory, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences |
| 推荐引用方式 GB/T 7714 | Sisheng Wang,Ruihong Kong,Liusi Sheng,等. Theoretical Study of Rg￠NO (Rg=He, Ne, Ar and Kr) Complexes[J]. chinese journal of chemical physics,2007,20. |
| APA | Sisheng Wang,Ruihong Kong,Liusi Sheng,Liqing Hao,Shikang Zhou,&Zhenya Wang.(2007).Theoretical Study of Rg￠NO (Rg=He, Ne, Ar and Kr) Complexes.chinese journal of chemical physics,20. |
| MLA | Sisheng Wang,et al."Theoretical Study of Rg￠NO (Rg=He, Ne, Ar and Kr) Complexes".chinese journal of chemical physics 20(2007). |
入库方式： OAI收割
来源：合肥物质科学研究院
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