Electron-impact study of the SO radical using the R-matrix method
- Department of Physics and Astrophysics, University of Delhi, Delhi 110007 (India)
The SO radical with an even number of electrons belongs to an open-shell system due to its {pi}{sup 2} ground-state electronic configuration. This configuration gives rise to three low-lying states X {sup 3}{Sigma}{sup -}, a {sup 1}{Delta}, and b {sup 1}{Sigma}{sup +}. The inclusion of these target states in a trial wave function of the entire scattering have important implications in the resonances that may be detected in this open-shell molecule. The R-matrix method is a well-established ab initio formalism which is employed to calculate elastic differential and integral cross sections, momentum-transfer cross sections, and inelastic cross sections. The Hartree-Fock ground-state configuration of SO is 1{sigma}{sup 2}2{sigma}{sup 2}3{sigma}{sup 2}4{sigma}{sup 2}1{pi}{sup 4}5{sigma}{sup 2}6{sigma}{sup 2}7{sigma}{sup 2}2{pi}{sup 4}3{pi}{sup 2}. We have included 28 target states in the trial wave function of the scattering system. In our configuration-interaction (CI) model, we freeze 12 electrons in orbitals 1{sigma}, 2{sigma}, 3{sigma}, 4{sigma}, and 1{pi}, the remaining 12 electrons are free to move among the eight orbitals 4{sigma}, 5{sigma}, 6{sigma}, 7{sigma}, 8{sigma}, 9{sigma}, 2{pi}, and 3{pi}. We have carried our scattering calculations in static-exchange, one-state with CI wave function, and 28-state models. We have detected a stable anionic bound state {sup 2}B{sub 1} of SO at various bond lengths of SO molecule. The vertical electron affinity value is 0.970 eV, which is comparable to the experimental value of 1.125 eV. We also detected two core-excited shape resonances, both of {sup 2}{Pi} symmetry and with {sup 1}{Delta} and {sup 1}{Sigma}{sup +} as the parent states.
- OSTI ID:
- 21450558
- Journal Information:
- Physical Review. A, Journal Name: Physical Review. A Journal Issue: 3 Vol. 82; ISSN 1050-2947; ISSN PLRAAN
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
AFFINITY
APPROXIMATIONS
BOND LENGTHS
BOUND STATE
CALCULATION METHODS
CHALCOGENIDES
COLLISIONS
CONFIGURATION INTERACTION
CROSS SECTIONS
DIMENSIONS
ELASTIC SCATTERING
ELECTRON COLLISIONS
ELECTRON-MOLECULE COLLISIONS
ELECTRONIC STRUCTURE
ELECTRONS
ELEMENTARY PARTICLES
ENERGY LEVELS
ENERGY RANGE
EV RANGE
FERMIONS
FUNCTIONS
GROUND STATES
HARTREE-FOCK METHOD
INTEGRAL CROSS SECTIONS
LENGTH
LEPTONS
MATRICES
MOLECULE COLLISIONS
MOLECULES
MOMENTUM TRANSFER
OXIDES
OXYGEN COMPOUNDS
R MATRIX
RADICALS
RESONANCE
SCATTERING
SULFUR COMPOUNDS
SULFUR OXIDES
WAVE FUNCTIONS