Display Abstract
Title Transition State Theory in the molecular system LiNC/LiCN perturbed by a laser pulse
Name Henar Hern\'andez
Country Spain
Email henar.hmendiola@upm.es
Co-Author(s) J. C. Losada, R. M. Benito, A. Jorba, F. Borondo
Submit Time 2014-03-25 07:59:41
Session
Special Session 113: Normal forms and molecules in motion through phase space bottlenecks
Contents
In this talk we show the dynamical results obtained for the isomerization reaction LiNC/LiCN isolated and in the presence of a laser pulse. This study is based in the geometrical Transition State Theory (TST). We have develop an efficient and fast method for computing the normal forms that allows us to define the geometrical objects that lead the dynamics close to the characteristic solution (a fixed point in the isolated system, a periodic orbit when the system has been perturbed by a laser pulse). Once we have obtained these objects we have been able to compute reactive fluxes for pulses with different parameters. It has been proved that amplitude is the most influential parameter on the reaction dynamics and that increasing amplitude leads to greater fluxes and even to reactive fluxes at energies lowers than the ones in the isolated system.
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