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Article Dans Une Revue Journal of Chemical Physics Année : 2004

Time-dependent wave packet study on trans-cis isomerization of HONO

P. Rosmus
  • Fonction : Auteur
F. Gatti
  • Fonction : Auteur
H.-D. Meyer

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.
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Dates et versions

hal-01623039 , version 1 (24-10-2017)

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Falk Richter, P. Rosmus, F. Gatti, H.-D. Meyer. Time-dependent wave packet study on trans-cis isomerization of HONO. Journal of Chemical Physics, 2004, 120 (13), pp.6072-6084. ⟨10.1063/1.1651051⟩. ⟨hal-01623039⟩
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