The structure of the CF4- anion and the electron affinity of the CF4 molecule

Gennady L. Gutsev, Ludwik Adamowicz

Research output: Contribution to journalArticle

18 Scopus citations

Abstract

The electronic and geometrical structure of the CF4- anion and its neutral parent, CF4, are calculated with the second-order Moller-Plesset perturbation theory. Several diffuse sp shells were added to the standard 6-31+G* basis when calculating the potential energy surface of the CF4+e- system. It was found that the CF4 molecule does not attach an additional electron in the ground state, i.e., the molecule possesses a zero vertical electron affinity under the Born-Oppenheimer approximation. The optimized C3v and C2v configurations of the anion are transition states, whereas its Cs configuration corresponds to a local minimum and is thermodynamically stable by 20 kcal/ mol. The CF4 molecule has the negative adiabatic electron affinity of -1.22 eV with respect to this configuration of the anion.

Original languageEnglish (US)
Pages (from-to)9309-9314
Number of pages6
JournalThe Journal of Chemical Physics
Volume102
Issue number23
DOIs
StatePublished - Jan 1 1995

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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