Dynamics of Beryllocene

Copyright © (1995) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics

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 \monopenta-coordinat-ed conformation of $C_{\rm S}$ symmetry. At finite temperature, beryllocene undergoes rapid hapticity changes with a frequency of 1--5 $\times$ 10$^{12}$ \ps. This occurs by means of two mechanisms, each corresponding to a saddle point of the potential surface elevated 5 and 8 \kjpermol \ above the minimum, respectively. The saddle points have $C_{\rm S}$ and $C_{2h}$ symmetry, respectively. The geometric and electronic structure at finite temperature are discussed.

By: Peter Margl (Technical Univ. of Vienna, Austria), Karlheinz Schwarz (Technical Univ. of Vienna, Austria) and Peter E. Bloechl

Published in: Journal of Chemical Physics, volume 103, (no 2), pages 683-90 in 1995

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