Transferability of local-density norm-conserving pseudopotentials to electron-molecule-collision calculations

Journal Article · Mon Feb 01 04:00:00 EST 1993 · Physical Review A; (United States)

DOI:https://doi.org/10.1103/PhysRevA.47.1111· OSTI ID:6743203

Bettega, M H.F.; Ferreira, L G; Lima, M A.P. ^[1]

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1. Instituto de Fisica Gleb Wataghin,'' Universidade Estadual de Campinas, 13081, Campinas, Sao Paulo (Brazil)

We present an application of pseudopotentials to [ital ab] [ital initio] calculations of elastic and electronically inelastic electron-molecule-collison cross sections. We use the Schwinger multichannel method (SMC) implemented with the local-density norm-conserving pseudopotentials of Bachelet, Hammann, and Schlueter [Phys. Rev. B 26, 4199 (1982)]. In our procedure, the core electrons and protons are replaced by the nonlocal but single-particle pseudopotential and the valence electrons are treated in a many-body framework, as in the SMC method. Our calculated integral and differential cross sections are in very good agreement with previous all-electron calculations.

• OSTI ID: 6743203
• Journal Information: Physical Review A; (United States), Journal Name: Physical Review A; (United States) Vol. 47:2; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

664300* -- Atomic & Molecular Physics-- Collision Phenomena-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
ALKANES
AMPLITUDES
CARBON
CARBON COMPOUNDS
CARBON MONOXIDE
CARBON OXIDES
CHALCOGENIDES
COLLISIONS
CROSS SECTIONS
DIFFERENTIAL CROSS SECTIONS
ELECTRON COLLISIONS
ELECTRON-MOLECULE COLLISIONS
ELEMENTS
ENERGY LEVELS
GERMANIUM COMPOUNDS
GROUND STATES
HYDROCARBONS
HYDROGEN COMPOUNDS
INTEGRAL CROSS SECTIONS
METHANE
MOLECULE COLLISIONS
NITROGEN
NONMETALS
ORGANIC COMPOUNDS
OXIDES
OXYGEN COMPOUNDS
SCATTERING AMPLITUDES
SILICON COMPOUNDS
WATER