Recent Applications of Spin-Coupled Valence Bond Theory to Charge Transfer Collisions
Advances in Quantum Chemistry
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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 N2+/He system. Target isotope effects are also discussed briefly, taking the Si(3s)/He system as a representative example.
Coopert, D. L.,
Clarke, N. J.,
Stancil, P. C.,
Recent Applications of Spin-Coupled Valence Bond Theory to Charge Transfer Collisions.
Advances in Quantum Chemistry, 40