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Rate constants for the reactions of C+ + Cl-, Br-, and I- were measured at 300 K using the variable electron and neutral density electron attachment mass spectrometry technique in a flowing afterglow Langmuir probe apparatus. Upper bounds of

The cross section and final state distribution for mutual neutralization in collisions of H+ with Cl- have been calculated using an ab initio quantum mechanical approach. It is based on potential energy curves and nonadiabatic coupling elements for the six lowest 1Σ+ states of HCl computed with the multireference configuration interaction method. The reaction is found to be driven by nonadiabatic interactions occurring at relatively small internuclear distances (R < 6 a0). Effects on the mutual neutralization cross section with respect to the asymptotic form of the potential energy curves, inclusion of closed channels, as well as isotopic substitution are investigated. The effect of spin-orbit interaction is investigated using a semiempirical model and found to be small. A simple two-state Landau-Zener calculation fails to predict the cross section.

The cross section and final state distribution for mutual neutralization in collisions of H+ with Cl- have been calculated using an ab initio quantum mechanical approach. It is based on potential energy curves and nonadiabatic coupling elements for the six lowest 1Σ+ states of HCl computed with the multireference configuration interaction method. The reaction is found to be driven by nonadiabatic interactions occurring at relatively small internuclear distances (R < 6 a0). Effects on the mutual neutralization cross section with respect to the asymptotic form of the potential energy curves, inclusion of closed channels, as well as isotopic substitution are investigated. The effect of spin-orbit interaction is investigated using a semiempirical model and found to be small. A simple two-state Landau-Zener calculation fails to predict the cross section.

Rate constants for the reactions of C+ + Cl-, Br-, and I- were measured at 300 K using the variable electron and neutral density electron attachment mass spectrometry technique in a flowing afterglow Langmuir probe apparatus. Upper bounds of

By combining electronic structure and scattering calculations, quasidiabatic potential energy surfaces of both bound Rydberg and electronic resonant states of the water molecule are calculated at the multireference configuration-interaction level. The scattering matrix calculated at low collision energy is used to obtain explicitly all couplings elements responsible for the electronic capture to bound Rydberg states. These are used to estimate the cross section arising from the indirect mechanism of dissociative recombination. Additionally, the role of the direct capture and dissociation through the resonant states is explored using wave-packet propagation along one-dimensional slices of the multidimensional potential energy surfaces.