Thermal effects on reactions were computed by the Car-Parrinello method, that combines classical molecular dynamics (MD) with density functional theory to give one of the most efficient tools to perform simulations using an ab initio potential. The results obtained clearly show that the formation of a hydrogen bond in the prereactive complex was still effective at 300 K for X=Cl and to a greater extent for X=CN. As such, this approach proved to be extremely powerful to study chemical reactions both in gas and, more efficiently, in condensed phases.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics