[sup 3][Sigma][sub [ital u]][sup +] bound and continuum states in [ital e][sup [minus]]-He[sub 2][sup +] scattering

Journal Article · Sun Feb 28 23:00:00 EST 1993 · Physical Review A; (United States)

DOI:https://doi.org/10.1103/PhysRevA.47.1967· OSTI ID:6941466

McLaughlin, B M ^[1]; Gillan, C J; Burke, P G ^[2]; Dahler, J S ^[3]

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1. Institute for Theoretical Atomic and Molecular Physics, Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, Massachusetts 02138 (United States)
2. Department of Applied Mathematics and Theoretical Physics, The Queen's University of Belfast, Belfast BT7 1NN (United Kingdom)
3. Department of Chemistry and Department of Chemical Engineering Materials Science, University of Minnesota, Minneapolis, Minnesota 55455 (United States)

[ital Ab] [ital initio] calculations are performed on the [ital e][sup [minus]-]He[sub 2][sup +] complex using the [ital R]-matrix technique. A two-state approximation is utilized in which the [sup 2][Sigma][sub u][sup +] and the [ital A] [sup 2][Sigma][sub g][sup +] electronic states of He[sub 2][sup +], in the close-coupling expansion, are represented by truncated configuration-interaction (CI) wave functions obtained from multiconfiguration-self-consistent-field--complete-active-space-SCF (MCSCF-CASSCF) calculations. A (4[ital s],2[ital p],2[ital d]) Slater basis is used to perform bound-state calculations at SCF, full CI, and MCSCF-CASSCF levels, to gauge the quality of wave functions at various bond separations. Elastic cross sections are presented for selected bond lengths in the range 1.5--4.0[ital a][sub 0], for the [sup 3][Sigma][sub [ital u]][sup +] total symmetry. He[sub 2][sup *](1[sigma][sub [ital g]]1[sigma][sub [ital u]][sup 2][ital np][sigma] and [ital nf][sigma] [sup 3][Sigma][sub [ital u]][sup +]) resonances are detected at each separation and fitted to Breit-Wigner formulas in order to determine their energies and autoionization widths. In addition, low-lying He[sub 2][sup *](1[sigma][sub [ital g]][sup 2]1[sigma][sub [ital u]ns],[ital nd], and [ital ng] [sup 3][Sigma][sub [ital u]][sup +]) bound states are also calculated at several geometries.

• OSTI ID: 6941466
• Journal Information: Physical Review A; (United States), Journal Name: Physical Review A; (United States) Vol. 47:3; 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
AUTOIONIZATION
BOND LENGTHS
BOUND STATE
BREIT-WIGNER FORMULA
CHARGED PARTICLES
COLLISIONS
COMPLEXES
CONFIGURATION INTERACTION
COUPLING
CROSS SECTIONS
DATA
DIMENSIONS
ELASTIC SCATTERING
ELECTRON COLLISIONS
ELECTRON-ION COLLISIONS
FUNCTIONS
GEOMETRY
HELIUM COMPLEXES
HELIUM IONS
INFORMATION
ION COLLISIONS
IONIZATION
IONS
LENGTH
MATHEMATICS
MATRICES
NUMERICAL DATA
R MATRIX
RESONANCE
SCATTERING
SERIES EXPANSION
THEORETICAL DATA
WAVE FUNCTIONS