Non-adiabatic effects in the irradiation of ethylene

Z. P. Wang (1) , Phuong Mai Dinh (2) , P. -G. Reinhard (3) , Eric Suraud (2, 4) , F. S. Zhang (1)

1 Institute of Low Energy Nuclear Physics
2 AGR-LPT - Agrégats (LPT)
3 Institut für Theoretische Physik
4 LPT - Laboratoire de Physique Théorique

Using time-dependent density functional theory, applied to valence electrons, coupled non-adiabatically to molecular dynamics of the ions, we study the induced dynamics of ethylene subjected to the laser field. We demonstrate the reliable quality of such an approach in comparison to the experimental data on atomic and molecular properties. The impact of ionic motion on the ionization is discussed showing the importance of dealing with electronic and ionic degrees of freedom simultaneously. We explore the various excitation scenarios of ethylene as a function of the laser parameters. We find that the Coulomb fragmentation depends sensitively on the laser frequency. The high laser intensity can cause brute-force Coulomb explosion and the laser pulse length actually has influence on the excitation dynamics of ethylene.

Domaines: Agrégats Moléculaires et Atomiques [physics.atm-clus]; Physique Numérique [physics.comp-ph]

Z. P. Wang, Phuong Mai Dinh, P. -G. Reinhard, Eric Suraud, F. S. Zhang. Non-adiabatic effects in the irradiation of ethylene. International Journal of Quantum Chemistry, 2011, 111, pp.480. ⟨hal-00380067⟩