期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 113, 期 16, 页码 4105-4109出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp810476w
关键词
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资金
- Spanish Ministry of Education and Science [CTQ2005-09334-C02-01]
- Spanish Ministry of Science and Innovation [CTQ2008-06805-C02-01]
- Generalitat de Catalunya [2005SGR 00175]
The Ne + H-2(+) and D-2(+) proton transfer reactions were studied (reaction probabilities (P) and cross sections (sigma) using the time-dependent real wave packet quantum dynamics method at the centrifugal sudden level (CS-RWP method). This was made considering the influence of vibrational excitation of H-2+ and D-2(+) on the dynamics ((nu = 0-9, j = 0) and (nu = 0- 12, j = 0) vibrorotational states, respectively) at thermal collision energies (E-col = 0.010 to 0.14 eV). The CS-RWP relative cross sections at thermal collision energy (300 K) for Ne + H-2(+) and Ne + D-2(+) are in good agreement with the experimental data. The present results suggest the adequacy of the approach used here in describing these and related systems at thermal collision energies and from low to high vibrational excitation of reactants.
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