Ab initio study of the acetylene and vinylidene dications fragmentation
作者： D. Duflot , J‐M. Robbe , J‐P. Flament
DOI: 10.1063/1.469410
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摘要: The C2H++2 fragmentation processes have been studied using the complete active space self‐consistent field method followed by a multireference perturbative configuration interaction, in order to interpret recent charge separation spectroscopy experiments. For two‐body processes, calculated appearance thresholds of C2H+/H+ and CH+/CH+ fragment pairs are good agreement with experimental data. It is shown that C2H++2→CH++CH+ dissociation occurs an important rotation CH+ ions. presence CH+2 ion explained preliminary isomerization acetylene vinylidene dication. This reaction has for lowest lying states (3Σ−g 1Δg) compared other acetylenic ions isomerizations (C2H2, C2H+2, C2H−2). three‐body calculations consistent mechanisms proposed experimentalists.
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