Ab initio study of charge transfer in B{sup 2+} low-energy collisions with atomic hydrogen

Journal Article · Tue Jul 01 04:00:00 EDT 2003 · Physical Review. A

DOI:https://doi.org/10.1103/PhysRevA.68.012704· OSTI ID:20639903

Turner, A R; Cooper, D L; Wang, J G; Stancil, P C ^[1]

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1. Department of Chemistry, University of Liverpool, Liverpool L69 7ZD (United Kingdom)

Charge transfer processes due to collisions of ground state B{sup 2+}(2s {sup 2}S) ions with atomic hydrogen are investigated using the quantum-mechanical molecular-orbital close-coupling (MOCC) method. The MOCC calculations utilize ab initio adiabatic potentials and nonadiabatic radial and rotational coupling matrix elements obtained with the spin-coupled valence-bond approach. Total and state-selective cross sections and rate coefficients are presented. Comparison with the existing experiments shows our results to be in good agreement. When E<80 eV/u, the differences between the current total MOCC cross sections with and without rotational coupling are small (<3%). Rotational coupling becomes more important with increasing energy: for collision energies E>400 eV/u, inclusion of rotational coupling increases the total cross section by 50%-80%, improving the agreement between the current calculations and experiments. For state-selective cross sections, rotational coupling induces mixing between different symmetries; however, its effect, especially at low collision energies, is not as important as had been suggested in previous work.

• OSTI ID: 20639903
• Journal Information: Physical Review. A, Journal Name: Physical Review. A Journal Issue: 1 Vol. 68; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ATOMS
CATIONS
CHARGE EXCHANGE
COMPARATIVE EVALUATIONS
COUPLING
EV RANGE
GROUND STATES
HYDROGEN
ION-ATOM COLLISIONS
MATRIX ELEMENTS
POTENTIALS
QUANTUM MECHANICS
SPIN
SYMMETRY
TOTAL CROSS SECTIONS
VALENCE