Competing ionization and dissociation: Extension of the energy-dependent frame transformation to the gerade symmetry of H2

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

doi:10.1103/physreva.111.012805

Competing ionization and dissociation: Extension of the energy-dependent frame transformation to the gerade symmetry of H₂

Journal Article · Thu Jan 09 00:00:00 EST 2025 · Physical Review A

DOI:https://doi.org/10.1103/physreva.111.012805· OSTI ID:2498380

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

This article solves two major tasks that frequently arise in the theory of electron collisions with a target molecular cation. First, it extends the energy-dependent frame transformation (EDFT) treatment, which is needed to map fixed-nuclei electron-molecule scattering matrices into an energy-dependent laboratory-frame scattering matrix with vibrational channel indices. The EDFT mapping can now be carried out even when the target molecule possesses multiple low-energy potential curves, significantly transcending previous applications. Second, it implements a method to extract the rest of the full laboratory-frame scattering matrix, i.e., the columns and rows describing input and/or output dissociation channels. The treatment is benchmarked in this article against the essentially exact solution of a refined two-dimensional model of the singlet gerade Σ symmetry of H₂. Our tests demonstrate that the theory accurately maps fixed-nuclei scattering information, of the type provided by existing electron-molecule computer codes, into a laboratory-frame scattering matrix that includes both ionization and dissociation. Furthermore, this treatment can provide a general framework applicable to a broad class of electron collision processes involving diatomic target ions, suitable for an accurate description of challenging processes such as dissociative recombination.

View Accepted Manuscript (DOE)

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

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

Grant/Contract Number:: SC0010545

OSTI ID:: 2498380

Alternate ID(s):: OSTI ID: 2498415

Journal Information:: Physical Review A, Journal Name: Physical Review A Journal Issue: 1 Vol. 111; ISSN 2469-9926

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Competing ionization and dissociation: Extension of the energy-dependent frame transformation to the gerade symmetry of H2

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Competing ionization and dissociation: Extension of the energy-dependent frame transformation to the gerade symmetry of H₂