التفاصيل البيبلوغرافية
| العنوان: |
Potential energy surface, bound states, and rotational inelastic cross sections of the He-CH4 system: A theoretical investigation. |
| المؤلفون: |
Calderoni, G.1, Cargnoni, F.2 fausto.cargnoni@istm.enr.it, Martinazzo, R.1, Raimondi, M.1 |
| المصدر: |
Journal of Chemical Physics. 11/1/2004, Vol. 121 Issue 17, p8261-8270. 10p. 1 Diagram, 3 Charts, 7 Graphs. |
| مصطلحات موضوعية: |
*POTENTIAL energy surfaces, *COLLISIONS (Physics), *PARTICLES (Nuclear physics), *CONDUCTION electrons, *CONDUCTION bands, *NUCLEAR physics |
| مستخلص: |
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. © 2004 American Institute of Physics. [ABSTRACT FROM AUTHOR] |
| قاعدة البيانات: |
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