The C2H(Formula presented.) cation and its interaction with HF: An ab initio Study

Hans Joachim Köhler, Hans Lischka

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7 Scopus citations

Abstract

The structure and stability of classical and bridged C2H(Formula presented.) is reinvestigated. The SCF and CEPA-PNO computations performed with flexible s and p basis sets including two d-sets on carbon confirm our previous results. We find the protonated acetylene structure to be more stable than the vinyl cation by 3.5–4 kcal/mol. The energy barrier for the interconversion of these two structures is at most a few tenths of a kcal/mol. The equilibrium SCF geometries of Weber et al. [15] are affected insignificantly by further optimization at the CEPA-PNO level. Several structures for the interaction of C2H(Formula presented.) with HF have been investigated at the SCF level. With our largest basis set which includes a complete set of polarization functions we find a remarkable levelling of the stabilities of most of the structures. In these cases the stabilization energy ΔE ranges from −10 to −13 kcal/mol.

Original languageEnglish
Pages (from-to)23-34
Number of pages12
JournalTheoretica Chimica Acta
Volume54
Issue number1
DOIs
StatePublished - Mar 1979

Keywords

  • Interaction of CH(Formula presented.) with HF

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