en
Scientific article
Open access
English

Non-empirical dynamical DFT calculation of the Berry pseudorotation of PF5

Published inChemical physics letters, vol. 262, no. 1-2, p. 74-79
Publication date1996
Abstract

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.

Research group
Citation (ISO format)
DAUL, Claude et al. Non-empirical dynamical DFT calculation of the Berry pseudorotation of PF5. In: Chemical physics letters, 1996, vol. 262, n° 1-2, p. 74–79. doi: 10.1016/0009-2614(96)01056-1
Main files (1)
Article (Published version)
accessLevelPublic
Identifiers
ISSN of the journal0009-2614
611views
270downloads

Technical informations

Creation09/21/2009 4:03:38 PM
First validation09/21/2009 4:03:38 PM
Update time03/14/2023 3:12:03 PM
Status update03/14/2023 3:12:03 PM
Last indexation01/15/2024 6:48:53 PM
All rights reserved by Archive ouverte UNIGE and the University of GenevaunigeBlack