Funding for doctoral programmes -PhD-Level funding support  

State-funded doctoral grants provided by the French ministry of Higher Education and Research 
for PhD-level research projects.

Allocated to French Doctoral Schools, these funding supports for doctoral research projects are 
opened to European and international mobility. The individual funding support relies on a 3 years 
grant associated with a contract.


Laboratory : PhLAM - UMR CNRS 8523 – Université Lille 1

Title of the thesis :  Photodissociation of atmospherically relevant molecules adsorbed on ice

Supervisor(s)  : B. Pouilly ([log in to unmask]) , M. Monnerville 
([log in to unmask])

Equipe Physico-Chimie Moléculaire Théorique, Groupe de Dynamique Moléculaire Théorique

http://phlam03.univ-lille1.fr/pub/f/themas/pcmt/


SUBJECT

Our group of Physico-Chimie Moléculaire Théorique is interested in theoretical study of dynamical 
processes (inelastic and reactive collisions, photodissociation) involving molecules in gas-phase 
or in interaction with an environment (cluster or surface). The theoretical studies are based on 
classical mechanics or on quantum framework using either time-independent or time-dependent 
(wave packets) methods. The molecular modeling programs used are either developed in our 
group or are well-known international programs such as the MCTDH package of H-D. Meyers’s 
group (Heidelberg, Germany) or the HIBRIDON code of M. Alexander’s group (University of 
Maryland, USA).

 

A few years ago, our group turned its attention toward the study of the photodissociation of 
molecules adsorbed on the ice surface. The reactivity of molecules adsorbed on ice is a crucial 
issue regarding the atmospheric chemistry. More precisely, it is now admitted that the 
photochemical production of some molecular species occurs at the ice or snow surface [Grannas 
et al. 2007] and that the generated compounds seem to have a significant impact on the evolution 
of the chemical composition of the atmosphere. The proposed PhD project is connected to this 
problematic. Limited in its beginning to the study of the photodissociation of simple halogenated 
molecules (HCl, HF) at a fixed ice surface [Woittequand et al, 2005, 2007 & 2008], the subject 
needs to be extended to the case of other molecules that play an important role in atmospheric 
chemistry as for examples, CH3Cl, CH3Br, Cl2 or NO3-. For some of these compounds, because of 
the large number of degrees of freedom, it will be necessary to develop sophisticated methods 
mixing both quantum and classical approaches. One goal of the proposed work will be to show, 
how the ice surface modifies the different physical parameters of the dissociation processes (cross 
sections, kinetic energy distribution of the fragments...).

 

The student will first learn to apply classical dynamics (classical trajectories, molecular dynamics,
…) and time-dependent quantum methods (wave packets) to systems of reduced dimensionality. 
Then, the study of larger systems will require either to modify substantially the existing programs 
or to develop new algorithms.

 

 The study will be carried out in strong collaboration with theoreticians of the Academy of 
Sciences of the Czech Republic in Prague who are involved in atmospheric chemistry studies (P. 
Slavicek, E. Muchova, M. Roeselova) [Poteriya et al]. Beside, a future collaboration with the 
Japanese experimental group of Professor Kawasaki at University of Kyoto is considered [Yabushita 
et al, 2007].

 

 In addition, the project will be conducted in strong connection with our Quantum Chemistry 
group in order to determine the relevant potential energy surfaces for molecule/ice systems that 
the dynamics requires.

  

 

Keywords:

Collision, molecular dynamics, photodissociation, molecular interactions, ice, atmosphere


Required skills for the applicant:

Knowledge in physical chemistry and/or fundamental physics

Motivation for a theoretical work, for computer modeling and methodological developments

The skills in informatics and programming can be acquired during the PhD.

 

References :

Grannas et al; Atmos. Chem. Phys. 7 (2007) 4329.

Poteriya et al; J. Chem. Phys. 126 (2007) 071101.

Yabushita et al; J. Phys. Chem. A 111 (2007) 8629.

Woittequand et al; Chem. Phys. Lett .406 (2005) 202-209; Surface Science 601 (2007) 3034-
3041, J. Chem. Phys. 127 (2007) 164717-164728.
 

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