Author/Authors :
Harada، نويسنده , , Makoto and Ohga، نويسنده , , Yasuo and Watanabe، نويسنده , , Iwao and Watarai، نويسنده , , Hitoshi، نويسنده ,
Abstract :
Vertical ionization energies for a series of polycyclic aromatic hydrocarbon molecules in acetonitrile, measured as Et values by photoelectron emission spectroscopy, are compared with theoretical values derived by a semiempirical MO method, MOMGB, incorporating the solvent effect based on the dielectric continuum model. The calculation reproduces the Et values with errors less than 10%.
