دورية أكاديمية
Potential energy surface, bound states, and rotational inelastic cross sections of the He-CH4 system: A theoretical investigation
| العنوان: | Potential energy surface, bound states, and rotational inelastic cross sections of the He-CH4 system: A theoretical investigation |
|---|---|
| المؤلفون: | Calderoni, G., Cargnoni, F., Martinazzo, R., Raimondi, M. |
| المصدر: | The Journal of Chemical Physics ; volume 121, issue 17, page 8261-8270 ; ISSN 0021-9606 1089-7690 |
| بيانات النشر: | AIP Publishing |
| سنة النشر: | 2004 |
| مصطلحات موضوعية: | Physical and Theoretical Chemistry, General Physics and Astronomy |
| الوصف: | We determined two potential energy surfaces (PES) for the He-CH4 system by means of MP4 and Valence Bond (VB) calculations. The MP4 potential is similar to the one commonly adopted for this system [U. Buck, K. H. Kohl, A. Kolhase, M. Faubel, and U. Staemmler, Mol. Phys. 55, 1255 (1985)], while the VB PES is slightly more attractive. To evaluate the reliability of these potentials, we investigated the scattering properties by performing close coupling calculations, and concluded that: (i) the available experimental data do not permit the ranking among the PES considered; (ii) some theoretical predictions differ considerably from the experimental data, and these discrepancies cannot entirely be ascribed to the inaccuracy of the ab initio calculations; (iii) the scattering properties at low energy might discriminate between the MP4 and VB potentials. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| DOI: | 10.1063/1.1791111 |
| الإتاحة: | https://doi.org/10.1063/1.1791111Test https://pubs.aip.org/aip/jcp/article-pdf/121/17/8261/19153036/8261_1_online.pdfTest |
| رقم الانضمام: | edsbas.5AA2B884 |
| قاعدة البيانات: | BASE |
| DOI: | 10.1063/1.1791111 |
|---|