Backpropagated frame transformation theory: A reformulation

Hvizdoš, Dávid; Greene, Chris H.; Čurík, Roman

doi:10.1103/physreva.101.012709

Title: Backpropagated frame transformation theory: A reformulation

Journal Article · 27 January 2020 · Physical Review A

DOI: https://doi.org/10.1103/physreva.101.012709 · OSTI ID:1595316

Hvizdoš, Dávid ^[1];

^[2];

^[3]

J. Heyrovský Institute of Physical Chemistry, Prague (Czech Republic); Charles Univ., Prague (Czech Republic); Purdue University
Purdue Univ., West Lafayette, IN (United States)
J. Heyrovský Institute of Physical Chemistry, Prague (Czech Republic)

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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Research Organization:: Purdue Univ., West Lafayette, IN (United States)

Sponsoring Organization:: Czech Science Foundation (GACR); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: SC0010545

OSTI ID:: 1595316

Journal Information:: Physical Review A, Journal Name: Physical Review A Journal Issue: 1 Vol. 101; ISSN 2469-9926

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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dissociative recombination
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theory

Title: Backpropagated frame transformation theory: A reformulation

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