Citation:
Salzner, U. ; Baer, R. Density functional theory orbital energies for predicting ionization energies. In AIP Conference Proceedings; AIP, 2012; Vol. 1504, pp. 1257–1260.
 | salzner2012density.pdf | 217 KB |
Abstract:
The range-separated Baer-Neuhauser-Livshits functional with optimized range-separation parameter \gamma was employed to predict ionization energies of alkanes and oligothiophenes. For all systems negative orbital energies of neutral species are consistent with explicitly calculated states of cations. For \sigma-systems excellent agreement with experiment is obtained while for conjugated π-systems IPs are underestimated.
Notes:
RBaer-Publication
