Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
103 (1995), S. 683-690
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.470102
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