, Joonsuk Huh
hotFCHT is a general purpose program for calculating Franck-Condon
and Herzberg-Teller integrals. The new release is planned for May 31, 2012.
- Franck-Condon approach
- Herzberg-Teller approach
- Dushinsky relation
- Harmonic and anharmonic approaches (HO, VBR, DVR)
- Finite Temperature effects
- Non-radiative processes
- UV/VIS absorption
- Fluorescence excitation
- Single vibronic level
- Zero kinetic energy, photoelectron/photoion
- Neutralisation-reionisation mass spectrometry (not part of upcoming release)
- Circular dichroism (not part of upcoming release)
- Resonance Raman (not part of upcoming release)
- Intersystem crossing rates
- Internal conversion rates
- Fluorescence lifetimes
- Reaction rate constants
- Branching ratios
© 2008 R. Berger
- H.-C. Jankowiak, J. L. Stuber and Robert Berger,
Vibronic transitions in large molecular systems: Rigorous pre-screening
conditions for Franck-Condon factors, J. Chem. Phys.,
2007, 127, 234101.
- R. Berger, C. Fischer and M. Klessinger,
Calculation of the vibronic fine structure in electronic spectra at
higher temperatures. 1. Benzene and pyrazine, J. Phys. Chem. A,
1998, 102, 7157-7167.
- R. Berger and M. Klessinger,
Algorithms for exact counting of transition energy levels at different
temperatures, J. Comput. Chem., 1997, 18, 1312-1319.