Electron propagator theory of BO2 and BO−2 electronic structure

Abstract

Electron propagator calculations on the vertical and adiabatic ionization energies of BO2− yield structural information on ground and excited states of BO2. Analytical gradient techniques for BO2 geometry optimizations and renormalized self-energies for the evaluation of vertical ionization energies are employed. The calculated adiabatic electron affinity of BO2 is 4.65 eV. Geometry optimizations and force constant calculations arrive at D∞h structures for all states. Harmonic vibrational frequencies are in reasonable agreement with experimental spectra. Adiabatic excitation energies of BO2 are inferred from the anion’s adiabatic ionization energies. Potential and electric field expectation values of the Feynman–Dyson amplitudes provide a one-electron picture of how removal of an electron leads to bond length changes.