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DOE OSTI · 1595316

Backpropagated frame transformation theory: A reformulation

Hvizdoš, Dávid·Greene, Chris H.·Čurík, Roman
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Abstract

In this work, the energy-dependent frame transformation theory of Gao and Greene [H. Gao and C. H. Greene, Phys. Rev. A 42, 6946 (1990)] is extended to yield a quantitatively accurate description of the dissociative recombination process. Evidence is presented to show that direct application of the original theory leads to inaccurate cross sections. A major revision, based on an interaction-free backpropagation of the Born-Oppenheimer solutions, markedly improves the frame transformation theory, reducing its average error by orders of magnitude. The original theory and its extension are tested on the previously explored two-dimensional (2D) model that is tailored to describe the singlet ungerade states of molecular hydrogen. The 2D model can be solved exactly (within the numerical accuracy) without implementing the Born-Oppenheimer approximation. These exact results then serve as a benchmark for the frame transformation theory developed in this paper.

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74 ATOMIC AND MOLECULAR PHYSICSdissociative recombinationelectron-molecule collisionstheory

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Hvizdoš, Dávid, Greene, Chris H., Čurík, Roman. 2020-01-28. Backpropagated frame transformation theory: A reformulation. https://doi.org/10.1103/physreva.101.012709

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