Theoretical study of the mechanism of H2O+ dissociative recombination

Sifiso M. Nkambule, Åsa Larson, Samantha Fonseca dos Santos, and Ann E. Orel
Phys. Rev. A 92, 012708 – Published 30 July 2015

Abstract

By combining electronic structure and scattering calculations, quasidiabatic potential energy surfaces of both bound Rydberg and electronic resonant states of the water molecule are calculated at the multireference configuration-interaction level. The scattering matrix calculated at low collision energy is used to obtain explicitly all couplings elements responsible for the electronic capture to bound Rydberg states. These are used to estimate the cross section arising from the indirect mechanism of dissociative recombination. Additionally, the role of the direct capture and dissociation through the resonant states is explored using wave-packet propagation along one-dimensional slices of the multidimensional potential energy surfaces.

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  • Received 8 May 2015

DOI:https://doi.org/10.1103/PhysRevA.92.012708

©2015 American Physical Society

Authors & Affiliations

Sifiso M. Nkambule and Åsa Larson

  • Department of Physics, Stockholm University, SE-106 91 Stockholm, Sweden

Samantha Fonseca dos Santos and Ann E. Orel*

  • Department of Chemical Engineering and Materials Science, University of California, Davis, Davis, California 95616, USA

  • *aeorel@ucdavis.edu

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Vol. 92, Iss. 1 — July 2015

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