Electron affinities, gas phase acidities, and potential energy curves: Benzene

A. F. Jalbout, B. Trzaskowski, E. C.M. Chen, E. S. Chen, Ludwik Adamowicz

Research output: Contribution to journalArticle

4 Scopus citations

Abstract

The experimental electron affinities of benzene, Ea(Bz), 0.4 to -4.8 eV, are evaluated. Multiple negative ion states are proposed to account for different electron affinities. The semi-empirical procedure known as "configuration interaction or unrestricted orbitals to relate experimental quantities to self-consistent field values by estimating electron correlation" (CURES-EC) has several advantages: (i) supports multiple Ea(Bz), (ii) supports the Ea(phenyl) and the D(C-H,Bz), (iii) supports the gas phase acidity of benzene from the latter, (iv) predicts the singlet-triplet split for the phenyl anion of 1.2(2) eV, and (v) predicts the existence of an excited quartet state of the benzene anion with an E a(Bz), -2.5(2) eV. Nine ionic Morse curves are calculated from CURES-EC properties and experimental data. These are compared with quantum mechanical crossing "c" potentials obtained using a subroutine in commercial software and ab initio and density functional theory (DFT) procedures. Curves are calculated for the proposed quartet state of the benzene anion.

Original languageEnglish (US)
Pages (from-to)1115-1125
Number of pages11
JournalInternational Journal of Quantum Chemistry
Volume107
Issue number5
DOIs
StatePublished - Apr 1 2007

    Fingerprint

Keywords

  • Ab initio
  • Benzene anion
  • Density functional theory
  • HIMPEC

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this