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- W4242498045 abstract "Adiabatic potential energy surfaces for dissociative recombination reactions of HCO+ and HCS+ are determined in a series of CI calculations which use a localized orbital representation. The design of equivalent n-particle spaces for the two neutral molecules and for the two positive ions permits a comparison of the two systems at the same level of correlation. In both species there is a strong mixing between an excited Rydberg state of s character and a dissociative state leading to the breaking of the CH bonds; this energy profile is repulsive at all CH distances for HCO; it has a minimum for HCS which is sufficiently deep to contain one vibrational level; thus an indirect dissociative recombination should be much easier for HCO+ than for HCS+. Moreover, the crossing point between the ion curve and the dissociative state is such differently positioned in the two species that the direct process should also favor HCO+ dissociation. It is then expected that dissociative recombination should be globally more efficient for HCO+ than for HCS+." @default.
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- W4242498045 date "1983-09-01" @default.
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- W4242498045 title "Non-adiabatic transformation of quantum-chemistry energy hypersurfaces" @default.
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- W4242498045 doi "https://doi.org/10.1016/0010-4655(83)90058-9" @default.
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