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Cold and ultracold dynamics of the barrierless D+ + H2 reaction: Quantum reactive calculations for ∼ R -4 long range interaction potentials

Author
Lara, M.; Jambrina, P.G.; Aoiz, F.J.; Launay, Jean-Michel
Entity
UAM. Departamento de Química Física Aplicada
Publisher
American Institute of Physics Publising LLC
Date
2015-11-28
Citation
10.1063/1.4936144
Journal of Chemical Physics 143.20 (2015): 204305
 
 
 
ISSN
0021-9606 (print)
DOI
10.1063/1.4936144
Funded by
The Spanish Ministries of Science and Innovation and Economy and Competitiveness (Grant Nos. CSD2009-00038 and CTQ2012-37404-C02) are gratefully acknowledged
Project
Gobierno de España. CSD2009-00038; Gobierno de España. CTQ2012-37404-C02
Editor's Version
http://dx.doi.org/10.1063/1.4936144
Subjects
Química
URI
http://hdl.handle.net/10486/676427
Rights
© 2015 AIP Publishing LLC

Abstract

Quantum reactive and elastic cross sections and rate coefficients have been calculated for D+ + H2 (v = 0, j = 0) collisions in the energy range from 10-8 K (deep ultracold regime), where only one partial wave is open, to 150 K (Langevin regime) where many of them contribute. In systems involving ions, the ∼R-4 behavior extends the interaction up to extremely long distances, requiring a special treatment. To this purpose, we have used a modified version of the hyperspherical quantum reactive scattering method, which allows the propagations up to distances of 105 a0 needed to converge the elastic cross sections. Interpolation procedures are also proposed which may reduce the cost of exact dynamical calculations at such low energies. Calculations have been carried out on the PES by Velilla et al. [J. Chem. Phys. 129, 084307 (2008)] which accurately reproduces the long range interactions. Results on its prequel, the PES by Aguado et al. [J. Chem. Phys. 112, 1240 (2000)], are also shown in order to emphasize the significance of the inclusion of the long range interactions. The calculated reaction rate coefficient changes less than one order of magnitude in a collision energy range of ten orders of magnitude, and it is found in very good agreement with the available experimental data in the region where they exist (10-100 K). State-to-state reaction probabilities are also provided which show that for each partial wave, the distribution of HD final states remains essentially constant below 1 K
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