Journal of Physical Chemistry A, Vol.103, No.18, 3505-3511, 1999
Assessment of density functional methods for the calculation of ionization potentials of unsaturated molecules
The suitability of density functional (DFT) methods for an accurate determination of ionization potentials is the object of a systematic analysis. The studied systems are unsaturated molecules containing 14 and 15 main group elements. The results, which have involved five different functionals, an compared to experimental results and to values estimated from calculations performed at the Moller-Plesset level up to second order.
Keywords:EXACT-EXCHANGE;PHOTOELECTRON-SPECTROSCOPY;MICROWAVE-SPECTRUM;2ND-ROW COMPOUNDS;GAUSSIAN-1 THEORY;PRACTICAL TOOL;DOUBLE-BOND;ENERGIES;THERMOCHEMISTRY;PHOSPHAETHENE