| タイトル | Theoretical infrared spectra of some model polycyclic aromatic hydrocarbons - Effect of ionization |
| 著者（英） | Miller, M. D.; Talbi, D.; De Frees, D. J.; Ellinger, Y.; Pauzat, F. |
| 著者所属（英） | NASA Ames Research Center |
| 発行日 | 1993-05-10 |
| 言語 | eng |
| 内容記述 | In order to test the hypothesis of ionized PAHs as possible carriers of the UIR bands, we realized a computational exploration on selected PAHs of small dimension in order to identify which changes ionization would induce on their IR spectra. In this study we performed ab initio calculations of the spectra of neutral and positively ionized naphthalene, anthracene, and pyrene. The results are significantly important. The frequencies in the cations are slightly shifted with respect to the neutral species, but no general conclusion can be reached from the three molecules considered. By contrast, the relative intensities of most vibrations are strongly affected by ionization, leading to a much better agreement between the calculated CH/CC vibration intensity ratios and those deduced from observations. |
| NASA分類 | ATOMIC AND MOLECULAR PHYSICS |
| レポートNO | 93A36394 |
| 権利 | Copyright |
| URI | https://repository.exst.jaxa.jp/dspace/handle/a-is/317856 |
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