http://www.cnr.it/ontology/cnr/individuo/prodotto/ID47917
Potential energy surface, bound states and rotationally inelastic cross sections of the He-CH4 system. A theoretical investigation (Articolo in rivista)
- Type
- Label
- Potential energy surface, bound states and rotationally inelastic cross sections of the He-CH4 system. A theoretical investigation (Articolo in rivista) (literal)
- Anno
- 2004-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1063/1.1791111 (literal)
- Alternative label
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Calderoni G.; Cargnoni F.; Martinazzo R.; Raimondi M. (literal)
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- http://jcp.aip.org/ (literal)
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- ISI Web of Science (WOS) (literal)
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- G. Calderoni Dipartimento di Chimica Fisica ed Elettrochimica, Universita` degli Studi di Milano, Via Golgi 19, 20133 Milano, Italy
F. Cargnoni CNR--ISTM, Via Golgi 19, 20133 Milano, Italy
R. Martinazzo Dipartimento di Chimica Fisica ed Elettrochimica, Universita` degli Studi di Milano, Via Golgi 19, 20133 Milano, Italy
M. Raimondi Dipartimento di Chimica Fisica ed Elettrochimica, Universita` degli Studi di Milano, Via Golgi 19, 20133 Milano, Italy and CNR--ISTM, Via Golgi 19, 20133 Milano, Italy (literal)
- Titolo
- Potential energy surface, bound states and rotationally inelastic cross sections of the He-CH4 system. A theoretical investigation (literal)
- Abstract
- 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. (literal)
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