Stage de niveau M2, L3 dans l’équipe SYSTEMAE
The effects of linearly polarized terahertz pulses on molecules in the gas phase are well known and can be described by the coupling of the time-dependent electric field E(t) of the pulse with the dipole moment of the molecule. The figure shows the orientation of an SH2 molecule subject to a 4 ps duration pulse. A large degree of orientation of the molecules takes place after the pulse as revealed by a transient time variation of <<ΦZz>> the thermal average of the direction cosine [1]. The wave function describing the molecule should be obtained by solving the time-dependent Schrödinger equation (TDSE) with the help of the Lanczos or Chebychef propagator [2].
In this internship, we will focus on the effects of terahertz pulses with variable polarization on chiral molecules. We will attempt to numerically highlight a different response depending on whether we are considering the R or S enantiomeric species. The fact that these two molecules are mirror images of each other leads to different signs of certain components of their dipole moment.
This theoretical internship will consist in writing computer codes to solve the TDSE. They will be written preferably using the FORTRAN programming language.
[1] Coudert, J. Chem. Phys. 146, 024303 (2017)
[2] Leforestier et al., J. Comp. Phys. 94, 59 (1991)
Location: Institut des Sciences Moléculaires d’Orsay (ISMO), Bât. 520, Université Paris-Saclay, Orsay
Contact: Laurent Coudert