Dynamics of beryllocene
- 8 July 1995
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 103 (2) , 683-690
- https://doi.org/10.1063/1.470102
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.Keywords
This publication has 26 references indexed in Scilit:
- Projector augmented-wave methodPhysical Review B, 1994
- Finite-temperature characterization of ferrocene from first-principles molecular dynamics simulationsThe Journal of Chemical Physics, 1994
- Density-functional thermochemistry. I. The effect of the exchange-only gradient correctionThe Journal of Chemical Physics, 1992
- Molecular inversion dynamics of bis(cyclopentadienyl)beryllium inferred from partially relaxed spin-spin coupling between carbon-13 and beryllium-9The Journal of Physical Chemistry, 1989
- Self-interaction correction to density-functional approximations for many-electron systemsPhysical Review B, 1981
- Ab initio SCF-MO study of cyclopentadienylberyllium hydride and of berylloceneJournal of the American Chemical Society, 1978
- Studies of the molecular and electronic structure of dicyclopentadienylberylliumJournal of the American Chemical Society, 1977
- An infrared investigation of gaseous dicyclopentadienylberylliumSpectrochimica Acta Part A: Molecular Spectroscopy, 1970
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- Inhomogeneous Electron GasPhysical Review B, 1964