Theoretical studies of electronically excited states
Abstract
Time-dependent density functional theory is the most widely used quantum chemical method for studying molecules in electronically excited states. However, excited states can also be computed within Kohn-Sham density functional theory by exploitingmethods that converge the self-consistent field equations to give excited state solutions. The usefulness of single reference self-consistent field based approaches for studying excited states is demonstrated by considering the calculation of several types of spectroscopy including the infrared spectroscopy of molecules in an electronically excited state, the rovibrational spectrum of the NO-Ar complex, core electron binding energies and the emission spectroscopy of BODIPY in water.
- Publication:
-
International Conference of Computational Methods in Sciences and Engineering 2014 (ICCMSE 2014)
- Pub Date:
- October 2014
- DOI:
- 10.1063/1.4897804
- Bibcode:
- 2014AIPC.1618..576B