An Intercomparison of Photoelectron Spectra and SCC — Xa Calculations [ 1 ]

The He I photoelectron spectra o f the group V trihydrides and trihalides are assigned on the basis of a qualitative D 3h/C3v—MO model which includes the analogous group III trihalides. Trends and irregularities across the series by varying either the central atoms or the substituents are discussed. Using experimentally fitted (PES) and optimized parametrization the new SCC —X a m ethod yields results in excellent agreement with both measured ionisation potentials and dipole m om ents, especially for the heavier hom ologues. The electronic distribution and the trends in electronic and molecular properties are examined for the m odel series E R 3 (E = N —> Sb; R = H , Cl) and A sR 3 (R' = H , Hal) within a complete SCC—X a (and EHT) population analysis. — The PE Spectrum of B iM e3 is presented.