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.
|Titolo:||Potential energy surface, bound states, and rotational inelastic cross sections of the He-CH4 system: A theoretical investigation|
|Parole Chiave:||potential energy surfaces; bound states; helium; organic compounds; VB calculations; molecule-molecule collisions; rotational states|
|Settore Scientifico Disciplinare:||Settore CHIM/02 - Chimica Fisica|
|Data di pubblicazione:||2004|
|Digital Object Identifier (DOI):||10.1063/1.1791111|
|Appare nelle tipologie:||01 - Articolo su periodico|