Ab initio calculation of electron-capture cross sections in H++BeH collisions
EntityUAM. Departamento de Química
PublisherAmerican Physical Society
10.1103/PhysRevA.96.032714Physical Review A 96.3 (2017): 032714
ISSN2469-9926 (print); 2469-9934 (online)
Funded byThis work has been partially supported by a Project Universidad Autónoma de Madrid—Banco Santander de Cooperación Interuniversitaria con Asia and Ministerio de Economía y Competitividad (Spain) (Grant No. ENE2014-52432-R)
ProjectGobierno de España. ENE2014-52432-R
SubjectsCouplings; Molecules; Franck-Condon approximation; Ion-molecule collisions; Calculations; Matemáticas
Rights© 2017 American Physical Society
We present calculations of electron-capture cross sections in collisions of H+ with BeH molecules in the energy range 25 eV <E< 10 keV. We discuss the validity of the models employed to describe nonadiabatic ion-molecule collisions, specifically the eikonal approximation, the Franck-Condon approximation, and the isotropic approximation to obtain orientation-averaged cross sections, which is based on the infinite-order sudden approximation. The calculation using the Franck-Condon approximation leads to a total electron-capture cross section that is practically independent of the collision energy with a value of around 25 A˚ 2 . The calculations using the more accurate sudden vibrational approximation indicate that the Franck-Condon approximation overestimates the electron-capture cross section by at most 20%. At E < 1 keV, the main product of the electroncapture process is the formation of BeH+(2 1+)+H(1s). At higher energies, the cross sections for formation of BeH+(2 1 Σ+)+H(1s) and BeH+(1 3 Σ+)+H(1s) are practically identical. The Coriolis couplings are particularly relevant to the mechanism of this reaction, which precludes the merging of semiclassical (including Coriolis couplings) and quantal results (neglecting Coriolis couplings) in the energy range of the present calculation
Google Scholar:Rabadán Romero, Ismanuel - Méndez Ambrosio, Luis - Gao, J. W. - Wu, Y. - Wang, J. G.
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