marwafar/Photoisomerization
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Quantum dynamics of the photoisomerization of Rh in field-free space. The model consists of two electronic states and two degrees of freedom (the isomerization coordinate (\theta) and the C=C stretch (x)). a) initial-wf.py: compute the initial wavefunction Psi(\theta,x,t_0). b) propagation.py: Computes the wavefunction Psi(theta,x,t) at each time step by solving the time-dependent Schrodinger equation numerically exact and exports the time evolution of: 1- The population of the electronic states in the adiabatic representation. 2- The population of the electronic states in the diabatic representation. 3- The probability of cis and trans isomers in the adiabatic ground and excited state.