Journal of Physical Chemistry, Vol.99, No.21, 8629-8632, 1995
Stabilized Koopmans Theorem Calculations on the Pi-Asterisk Temporary Anion States of Benzene and Substituted Benzenes
The exponent-stabilized Koopmans’ theorem (ESKT) is used to calculate the energies of pi* temporary anion states of a series of substituted benzenes. The calculations yield fairly accurate predictions of the relative energies of pi* states when using flexible sizes of basis sets.
Keywords:ELECTRON TRANSMISSION SPECTROSCOPY;DISTANCE DEPENDENCE;RESONANCE ENERGIES;MODEL PROBLEM;GRAPHS;HYDROCARBONS;BRIDGES