Demos.MolElectronic.OH
A frequently chosen example for the state selective, electronic excitation of molecules is the OH radical ("one-dimensional model of water"). Emphasis is on the vibrationally state selective transfer of population between ground and excited electronic state.
Model
All simulations are based on high level ab initio calculations of
- Ground electronic state X 2Π: Rydberg function (17 bound states)
- Excited electronic state A 2Σ+: Rydberg function (11 bound states)
- Transition dipole moment
Bare state simulation
Ultrafast state-selective dynamics of the electronic excitation of diatomic molecules under the control of a femtosecond shaped light pulses is demonstrated for the (non-rotating) OH radical . The parameters of a sin2-shaped light pulse (duration 100 fs, FWHM 50 fs) have been optimized with respect to amplitude and frequency such that a 1-photon transition v''=0 → v'=1 is induced with nearly 99.95 % efficiency. For details, the reader is referred to the work by Korolkov and Paramonov.
| Matlab Version | C++ version |
|---|---|
| Animated wavepacket | |
| Input data file | Input using coupled channels and equivalent Python script |
| Input using a system of equations and equivalent Python script | |
| Logfile output | Logfile for coupled channels and for coupled equations |
Dressed (Floquet) state simulation
This simulation can also be carried out in a Floquet representation. Using only two dressed states, the above results are in very good quantitative agreement thus indicating the pure one-photon mechanism of the excitation process. Note that the absence of the fast timescale connected with the carrier frequency allows for a much larger timestep in the numerical simulations.
