Ab Initio Dynamic Study of the Reaction of Cl2LaR (R = H, CH3) with H2

Christophe Raynaud (1) , Jean-Pierre Daudey (2) , Franck Jolibois (2) , Laurent Maron (2)

1 ICGM ICMMM - Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier
2 LPCNO - Laboratoire de physique et chimie des nano-objets

In this paper, a comparison between "static" and "dynamic" determination of the thermodynamic (rF) and kinetic data (rF#) for the reaction of Cl2LaR (R = H, CH3) and H2 is given. A difference is obtained in the case of the reaction between Cl2LaH and H2 and can be attributed to a failure of the "static" approach based on the harmonic approximation. The influence of the zero point energy correction is also analyzed but does not explain the 30% difference between the two calculated activation energies. The influence of the flatness of the potential energy surface around the transition state is proved as no such an effect is observed for the reaction of Cl2LaCH3 and H2.

Domaines: Chimie théorique et/ou physique; Chimie de coordination

Christophe Raynaud, Jean-Pierre Daudey, Franck Jolibois, Laurent Maron. Ab Initio Dynamic Study of the Reaction of Cl2LaR (R = H, CH3) with H2. Journal of Physical Chemistry A, 2006, 110 (1), pp.101-105. ⟨10.1021/jp050771v⟩. ⟨hal-00171222⟩