Turkish Journal of Physics
Prediction of Vertical Ionization Energies: A Test of the MNDO-PM3 Method
DOI
-
Abstract
The semiempirical molecular orbital MNDO-PM3 method has been used to calculate the ionization energies for 16 molecules. Comparison of these results with experimental as well as semiempirical data indicates that agreement with experiment is improved with the PM3 calculations. In most cases for the present molecules, the general experimental trends are well reproduced. Keywords: MNDO-PM3-ionization potential-calculation of vertical ionization potentials
Keywords
MNDO-PM3-ionization potential-calculation of vertical ionization potentials
First Page
584
Last Page
597
Recommended Citation
CEBE, Emine (1997) "Prediction of Vertical Ionization Energies: A Test of the MNDO-PM3 Method," Turkish Journal of Physics: Vol. 21: No. 4, Article 4. Available at: https://journals.tubitak.gov.tr/physics/vol21/iss4/4
