Dynamics of beryllocene

Abstract

The molecular structure and dynamics of beryllocene are investigated using the Car-Parrinello projector augmented wave method. In the ground state, the molecule prefers a η1-η5-coordinated conformation of CS symmetry. At finite temperature, beryllocene undergoes rapid hapticity changes with a frequency of 1-5×1012 s-1. This occurs by means of two mechanisms, each corresponding to a saddle point of the potential surface elevated 5 and 8 kJ mol-1 above the minimum, respectively. The saddle points have CS and C2h symmetry, respectively. The geometric and electronic structure at finite temperature are discussed. © 1995 American Institute of Physics.