Blog de la Bibliotecade Matemàtiques i Informàtica

SIMBa: Influence of a laser pulse on the isomerization dynamics of the LiNC/LiCN molecular system

Deixa un comentari

El proper divendres, 31 de maig, se celebrarà una nova sessió del Seminari Informal de Matemàtiques de Barcelona (SIMBa).

Speaker: Henar Hernández Mendiola
Universitat: Universidad Politécnica de Madrid

Data: divendres 31 de maig de 2013
Hora: 15:15, coffee break; 15:30, inici
Lloc: Aula IMUB (al terrat), Facultat de Matemàtiques de la Universitat de Barcelona.

Títol: Influence of a laser pulse on the isomerization dynamics of the LiNC/LiCN molecular system
Resum: The Transition Sate Theory allows us to obtain kinetic information about molecular systems without knowing the whole Potential Energy Surface. It is necessary to obtain a dividing surface on the phase space. The equator of the dividing surface corresponds to the so called “activated complex”. Once it is known it makes possible to obtain the gap time distributions, the reactive density of states, or the reactive flux across it and so, to calculate reaction rates.
Such a dividing surface can be calculated even if the Hamiltonian function depends on time. That fact enables us to include laser-pulse perturbations [1], and so to study its effect on the dynamics and kinetics of molecular systems. We study the isomerization process for the molecular system LiNC/LiCN. A general way to write the Hamiltonian function is:
H(R,\theta,p_R,p_\theta,t) = H_0(R,\theta,p_R,p_\theta) + R\xi(t)\cos\alpha where H_0(R,\theta,p_R,p_\theta) is the Hamiltonian of the aisolated system, R,\theta are the Jacobi coordinates, p_R,p_\theta are the conjugated momenta, \alpha is the angle between the C-N and \xi(t) the pulse and is the function that simulates the electromagnetic pulse. The mathematical equation that describes the pulse has been taken from Ref. 1. It depends on some parameters such as the period of the perturbation, the amplitude or the frecuency. The main goal of this project is to study the influence of that parameters on the dynamical geometric objects near the dividing surface (transition state, normaly hiperbolic invariant manifold and its stable and unstable manifolds) and on the kinetic data mentioned before.


[1] S. Kawai, A. D. Bandrauk, C. Jaffé, T. Bartsch, J. Palacián, T. Uzer, Transition state theory for laser-driven reactions. J. Chem. Phys. 126, 164306 (2007).

Si voleu rebre informació dels propers seminaris us podeu subscriure a la llista de correu. Si voleu contactar amb els responsables podeu escriure un missatge a simba(at)imub(dot)ub(dot)es

Deixa un comentari

Fill in your details below or click an icon to log in:

WordPress.com Logo

Esteu comentant fent servir el compte WordPress.com. Log Out / Canvia )

Twitter picture

Esteu comentant fent servir el compte Twitter. Log Out / Canvia )

Facebook photo

Esteu comentant fent servir el compte Facebook. Log Out / Canvia )

Google+ photo

Esteu comentant fent servir el compte Google+. Log Out / Canvia )

Connecting to %s