Time Dependent Quantum Dynamics Study of the Ne + H sub(2) super(+)(v sub(0 ) = 0-4, j sub(0) = 1) arrow right NeH super(+) + H Proton Transfer Reaction, Including the Coriolis Coupling. A System with Oscillatory Cross Sections

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 115; no. 42; pp. 11525 - 11530-11525-11530
• Main Authors: Gamallo, Pablo, Defazio, Paolo, Gonzalez, Miguel
• Format: Journal Article
• Language: English
• Published: 01.01.2011
• Subjects: Coriolis force; Coupling (molecular); Cross sections; Dynamical systems; Dynamics; Inclusions; Oscillations; Potential energy
• ISSN: 1089-5639; 1520-5215
• DOI: 10.1021/jp206565n

The Ne + H sub(2) super(+)(v sub(0 ) = 0-4, j sub(0) = 1) proton transfer reaction has been studied in a wide collision energy (E sub(col)) interval, using the time dependent real wave packet method and taking into account the Coriolis coupling (CC-RWP method) and employing a recent ab initio potential energy surface, widely extending the reaction conditions previously explored at the CC level. The reaction probability shows a strong oscillatory behavior vs E sub(col) and the presence of sharp resonances, arising from metastable NeH sub(2) super(+) states. The behavior of the reaction cross section sigma vs E sub(col) depends on the vibrational level and can in general be interpreted in terms of the late barrier character of the potential energy surface and the existence (or not) of threshold energy. The situation is particularly complex for v sub(0) = 2, as sigma sub(v0=2, j0=1) presents significant oscillations with E sub(col) up to approximately 0.33 eV, which probably reflect the resonances found in the reaction probability. Hence, it would be particularly interesting to investigate the Ne + H sub(2) super(+)(v sub(0 ) = 2, j sub(0) = 1) reaction experimentally, as some resonances survive the partial wave summation. The state selected cross sections compare well with previous CC quantum and experimental results, and although the previous centrifugal sudden RWP cross sections are reasonable, the inclusion of the Coriolis coupling is important to achieve a quantitative description of this and similar systems.