Recent applications of spin-coupled valence bond theory to charge transfer collisions

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Advances in Quantum Chemistry, ISSN: 0065-3276, Vol: 40, Page: 37-48

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David L. Coopert; Nick J. Clarke; Phillip C. Stancil; Bernard Zygelman
Elsevier BV; Academic Press
article description
We survey the spin-coupled valence (SCVB) approach to the calculation of potential curves and nonadiabatic couplings for charge transfer in collisons of multiply-charged ions with neutral atomic targets. Subsequent fully-quantal close-coupling scattering calculations may be performed after transformation to a particularly convenient diabatic basis, and we outline how this is achieved. Various aspects of the SCVB methodology are illustrated by means of new calculations for the N 2+ /He system. Target isotope effects are also discussed briefly, taking the Si(3s)/He system as a representative example.