TY - JOUR
T1 - Non-empirical dynamical DFT calculation of the Berry pseudorotation of PF5
AU - Daul, C.
AU - Frioud, M.
AU - Schafer, O.
AU - Selloni, Annabella
N1 - Funding Information:
This work was supported by the Swiss National Science Foundation (Project Nr. 20-40'639.94) and the Swiss Federal Office for Education and Science as part of the European COST D3 action. The CSCS (Manno) is gratefully acknowledged for generous grants of computer time. We thank Dr. L. Campana (University of Geneva) for his assistance in computational problems.
PY - 1996/11/8
Y1 - 1996/11/8
N2 - The pseudo rotation of PF5 has been investigated using both static and dynamic density functional theory (DFT) methods. The lowest energy path is the Berry pseudorotation, corresponding to the concerted exchange of two apical and two equatorial ligands. The potential energy surface has been derived and the transition state localised. In ab initio molecular dynamics the Berry pseudorotation has been observed and occurs with a typical period of 0.6 ps at 750 K. Analysis of the trajectories and comparison of the spectral density with the vibrational frequencies is presented.
AB - The pseudo rotation of PF5 has been investigated using both static and dynamic density functional theory (DFT) methods. The lowest energy path is the Berry pseudorotation, corresponding to the concerted exchange of two apical and two equatorial ligands. The potential energy surface has been derived and the transition state localised. In ab initio molecular dynamics the Berry pseudorotation has been observed and occurs with a typical period of 0.6 ps at 750 K. Analysis of the trajectories and comparison of the spectral density with the vibrational frequencies is presented.
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U2 - 10.1016/0009-2614(96)01056-1
DO - 10.1016/0009-2614(96)01056-1
M3 - Article
AN - SCOPUS:0002445474
SN - 0009-2614
VL - 262
SP - 74
EP - 79
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -