Molecular study of the H/sup +/-Kr collisional system. [Elastic and charge-exchange collisions, potential energy, coupling]

Journal Article · Thu Jul 01 00:00:00 EDT 1976 · Phys. Rev., A; (United States)

DOI:https://doi.org/10.1103/PhysRevA.14.152· OSTI ID:7350563

Kubach, C; Sidis, V

Ab initio calculations have been performed to provide the basis for a molecular study of the elastic and the lowest charge-transfer channels in H/sup +/ + Kr collisions. The adiabatic ground-state potential-energy curve agrees satisfactorily with that predicted from elastic scattering experiments. In the Hartree-Fock treatment, the charge transfer into H(1s) + Kr/sup +/(4p/sup 5/) appears to be mainly caused by a double virtual electronic transition via a doubly excited state. A ''projected valence bond'' (PVB) treatment involving single-configuration diabatic states built from projected H and Kr atomic orbitals is also presented. With such diabatic states the charge-exchange process is suitably described as occurring directly under the effect of an exponentially decreasing coupling between closely lying and almost parallel energy curves. The defects of the PVB approximation arising at small internuclear distances (R) are discussed. Diabatic states for the spin-orbit coupling are suggested for studying the population sharing between the ..cap omega.. = 0/sup +/ states dissociating into H + Kr/sup +/(4p/sup 5/: /sup 2/P/sub 3///sub 2/, /sup 2/P/sub 1///sub 2/). A procedure involving a basis change from the adiabatic states at small R to the PVB states at large R, together with the diabatic states for spin-orbit coupling is proposed to solve effectively the relevant scattering close-coupling equations. (AIP)

• Research Organization: Laboratoire des Collisions Ioniques, associe au Centre National de la Recherche Scientifique, Bat. 420, Universite Paris-Sud, 91405, Orsay, France
• OSTI ID: 7350563
• Journal Information: Phys. Rev., A; (United States), Vol. 14:1
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
HYDROGEN IONS 1 PLUS
ION-ATOM COLLISIONS
KRYPTON
CHARGE EXCHANGE
COUPLING
ELASTIC SCATTERING
INTERATOMIC FORCES
L-S COUPLING
POTENTIAL ENERGY
ATOM COLLISIONS
CATIONS
CHARGED PARTICLES
COLLISIONS
ELEMENTS
ENERGY
HYDROGEN IONS
INTERMEDIATE COUPLING
ION COLLISIONS
IONS
NONMETALS
RARE GASES
SCATTERING
640304* - Atomic
Molecular & Chemical Physics- Collision Phenomena