Ab initio molecular orbital and photoelectron spectroscopic study of the pyridine–boron trifluoride electron-donor–acceptor complex

Abstract

The He(I) and He(II) photoelectron spectra of the adduct C₅H₅N–BF₃ are reported. The structure of this complex is determined by ab initio SCF MO calculations using a 3–21G basis, yielding good agreement with the experimental structure. The valence ionization energies of the complex are calculated using the outer-valence Green's function method resulting in an assignment of the photoelectron spectra reported herein.