Peter E. Blöchl, O. Jepsen, et al.
Physical Review B
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.
Peter E. Blöchl, O. Jepsen, et al.
Physical Review B
Ernst Nusterer, Peter E. Blöchl, et al.
Angewandte Chemie (International Edition in English)
Karlheinz Schwarz, Ernst Nusterer, et al.
Catalysis Today
Ernst Nusterer, Peter E. Blöchl, et al.
Angewandte Chemie (International Edition in English)