Ab-initio molecular dynamics study of the potential energy surface for the CH3Cl + F- reaction

The non-minimum energy profile of the reaction CH3Cl+F - has been studied by ab initio molecular dynamics. In the framework of the Car Parrinello method both statistical and impact trajectory studies have been carried out. Out of the C3v, symmetry axis a hydrogen bonded structure has been identified and characterized evaluating the charge transfer by Natural Population Analysis and Atom In Molecules methods. Impact trajectories studies have allowed to verify the dependence of the reaction dynamics and final products from the temperature and the impact geometry. The different role played by the ion-dipole interaction depending on the collisional energy of the impact has been evidenced by a Maximally Localized Wannier functions analysis.