Time-dependent wave packet study on trans-cis isomerization of HONO
Résumé
The cis-tans isomerization of HONO was analyzed using six-dimensional ab initio potential energy surface and nuclear motion Hamiltonian time-dependent computations. The six-dimensional wave packets were propagated using multiconfiguration time-dependent Hartree method. The time-independent approach determined Fourier transformed frequency domain spectra which was attributed to eigenstates. The excitation of HON bending local mode enabled fast energy redistribution in cis-trans delocalized modes.