| タイトル | Calculations on the rate of the ion-molecule reaction between NH3(+) and H2 |
| 著者（英） | Defrees, D. J.; Koch, W.; Herbst, Eric; Talbi, D.; Pauzat, F. |
| 著者所属（英） | Duke Univ.|Molecular Research Inst.|International Business Machines Corp. |
| 発行日 | 1991-06-15 |
| 言語 | eng |
| 内容記述 | The rate coefficient for the ion-molecule reaction NH3(+) + H2 yields NH4(+) + H has been calculated as a function of temperature with the use of the statistical phase space approach. The potential surface and reaction complex and transition state parameters used in the calculation have been taken from ab initio quantum chemical calculations. The calculated rate coefficient has been found to mimic the unusual temperature dependence measured in the laboratory, in which the rate coefficient decreases with decreasing temperature until 50-100 K and then increases at still lower temperatures. Quantitative agreement between experimental and theoretical rate coefficients is satisfactory given the uncertainties in the ab initio results and in the dynamics calculations. The rate coefficient for the unusual three-body process NH3(+) + H2 + He yields NH4(+) + H + He has also been calculated as a function of temperature and the result found to agree well with a previous laboratory determination. |
| NASA分類 | ATOMIC AND MOLECULAR PHYSICS |
| レポートNO | 91A40480 |
| 権利 | Copyright |
| URI | https://repository.exst.jaxa.jp/dspace/handle/a-is/347729 |
