Dissociative recombination by frame transformation to Siegert pseudostates: A comparison with a numerically solvable model

0506569 - ÚFCH JH 2020 RIV US eng J - Článek v odborném periodiku
Hvizdoš, Dávid - Váňa, M. - Houfek, K. - Greene, C. H. - Rescigno, T.N. - McCurdy, C.W. - Čurík, Roman
Dissociative recombination by frame transformation to Siegert pseudostates: A comparison with a numerically solvable model.
Physical Review A. Roč. 97, č. 2 (2018), č. článku 022704. ISSN 2469-9926. E-ISSN 2469-9934
Grant CEP: GA ČR(CZ) GA18-02098S
Institucionální podpora: RVO:61388955
Klíčová slova: quantum-defect theory * 1-sigma-g+ states * hydrogen * collisions * scattering * curves
Obor OECD: Physical chemistry
Impakt faktor: 2.907, rok: 2018
Způsob publikování: Omezený přístup

We present a simple two-dimensional model of the indirect dissociative recombination process. The model has one electronic and one nuclear degree of freedom and it can be solved to high precision, without making any physically motivated approximations, by employing the exterior complex scaling method together with the finite-elements method and discrete variable representation. The approach is applied to solve a model for dissociative recombination of H-2(+) in the singlet ungerade channels, and the results serve as a benchmark to test validity of several physical approximations commonly used in the computational modeling of dissociative recombination for real molecular targets. The second, approximate, set of calculations employs a combination of multichannel quantum defect theory and frame transformation into a basis of Siegert pseudostates. The cross sections computed with the two methods are compared in detail for collision energies from 0 to 2 eV.
Trvalý link: http://hdl.handle.net/11104/0297799