Photoelectron spectroscopic (PE) spectra of PAN and PPN molecules
文献类型：期刊论文
| 刊名 | ACTA CHIMICA SINICA
 |
| 出版日期 | 2003 |
| 卷号 | 61 |
| 关键词 | PEROXYACETYL NITRATE PAN PEROXYPROPIONYL NITRATE ELECTRONIC-STRUCTURE CORRELATION-ENERGY DENSITY ACID GAS PAN PPN HeIPE spectrum ab initio OVGF calculation |
| ISSN号 | 0567-7351 |
| 其他题名 | Photoelectron Spectroscopic (PE) Spectra of PAN and PPN Molecules |
| 英文摘要 | The photoelectron spectroscopic spectra ( PES) of two important atmospheric pollutants, peroxyacetyl nitrate (PAN) and peroxypropionyl nitrate (PPN), are reported. To assign the PES of the molecules both HF and OVGF (outer valence green function) methods have been performed. Moreover, the molecular geometries of the two compounds have been optimized. There are two separate peaks in the low energy region of PES (11.42 eV and 12.07 eV for PAN, 11.08 eV and 11.79 eV for PPN) resulted from respective ionizations of the electrons of the HOMO and the SHOMO, which have dominant contributions of the NO2 group in the molecules. The first ionization energy 11.08 eV) of PPN is lower than that (11.42 eV) of PAN, which shows that PPN possesses more potent bioactivity than PAN, which is attributed to the electron donating action of the increasing "CH2" group. |
| 语种 | 英语 |
| CSCD记录号 | CSCD:1240568 |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/69031]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 推荐引用方式 GB/T 7714 | . Photoelectron spectroscopic (PE) spectra of PAN and PPN molecules[J]. ACTA CHIMICA SINICA,2003,61. |
| APA | (2003).Photoelectron spectroscopic (PE) spectra of PAN and PPN molecules.ACTA CHIMICA SINICA,61. |
| MLA | "Photoelectron spectroscopic (PE) spectra of PAN and PPN molecules".ACTA CHIMICA SINICA 61(2003). |
入库方式： OAI收割
来源：合肥物质科学研究院
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