| Автор | Murrell, John N. |
| Автор | Guo, Hua |
| Дата выпуска | 1987 |
| dc.description | Analytic potential-energy functions which reproduce spectroscopic data and dissociation limits have been constructed for the ground singlet state surfaces of CO2, CS2 and OCS using the many-body expansion method. The potentials have been refined by a least-squares criterion to reproduce the vibration frequencies of the molecules. The dynamics of the reaction O(<sup>1</sup> D)+ CS(<sup>1</sup>Σ<sup>+</sup>)â S(<sup>1</sup> D)+ CO(<sup>1</sup>Σ<sup>+</sup>) have been studied using the classical trajectory method. The rate constant for the reaction can be represented by the Arrhenius form k(T)= 4.47 à 10<sup>â 11</sup> exp (â Î /k T) cm<sup>3</sup> molecule<sup>â 1</sup> s<sup>â 1</sup> in the range from 300â 800 K with Î = 1.04 à 10<sup>â 21</sup> J. The vibrational distribution of the product CO has been examined. |
| Формат | application.pdf |
| Издатель | Royal Society of Chemistry |
| Название | Potential-energy functions for the ground states of CO2, CS2and OCS, and dynamical calculations on the reaction O(1D)+ CS(1Σ+)→ S(1D)+ CO(1Σ+) |
| Тип | research-article |
| DOI | 10.1039/F29878300683 |
| Print ISSN | 0300-9238 |
| Журнал | Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics |
| Том | 83 |
| Первая страница | 683 |
| Последняя страница | 692 |
| Выпуск | 4 |
