Ab initio study of low-energy electron-methane scattering

Journal Article · Tue Oct 01 04:00:00 EDT 1991 · Physical Review A. General Physics; (United States)

DOI:https://doi.org/10.1103/PhysRevA.44.4296· OSTI ID:5179791

Lengsfield, III, B H; Rescigno, T N ^[1]; McCurdy, C W ^[2]

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1. Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, California (USA)
2. Department of Chemistry, Ohio State University, Columbus, Ohio (USA)

The complex Kohn method is used to study electron-methane scattering with polarized trial functions at incident energies ranging from 0.2 to 10 eV. A perturbative method, which only requires the construction of Fock operators, is used to generate a set of polarized virtual orbitals. These polarized orbitals are then used to construct a compact {ital ab} {ital initio} scattering function that produces cross sections that are in excellent agreement with experiments in the region of the Ramsauer-Townsend minimum and at higher energies, where a broad maximum is present in the integral cross section. This is the first {ital ab} {ital initio} study to accurately characterize low-energy electron-methane scattering.

• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 5179791
• Journal Information: Physical Review A. General Physics; (United States), Journal Name: Physical Review A. General Physics; (United States) Vol. 44:7; ISSN 1050-2947; ISSN PLRAA
• Country of Publication: United States
• Language: English

Related Subjects

640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ALKANES
BESSEL FUNCTIONS
COLLISIONS
CROSS SECTIONS
DIFFERENTIAL CROSS SECTIONS
ELECTRON COLLISIONS
ELECTRON-MOLECULE COLLISIONS
ENERGY LEVELS
FUNCTIONS
GAUSS FUNCTION
HYDROCARBONS
INTEGRAL CROSS SECTIONS
METHANE
MOLECULE COLLISIONS
ORGANIC COMPOUNDS
PERTURBATION THEORY
POLARIZED TARGETS
TARGETS
VIRTUAL STATES
WAVE FUNCTIONS