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

C. Daul; M. Frioud; O. Schafer; Annabella Selloni

doi:10.1016/0009-2614(96)01056-1

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

C. Daul, M. Frioud, O. Schafer, Annabella Selloni

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14 Scopus citations

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.

Original language	English (US)
Pages (from-to)	74-79
Number of pages	6
Journal	Chemical Physics Letters
Volume	262
Issue number	1-2
DOIs	https://doi.org/10.1016/0009-2614(96)01056-1
State	Published - Nov 8 1996

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0009-2614(96)01056-1

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@article{c05aa4a70b254ff5b433ef00f8d96449,

title = "Non-empirical dynamical DFT calculation of the Berry pseudorotation of PF5",

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.",

author = "C. Daul and M. Frioud and O. Schafer and Annabella Selloni",

note = "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.",

year = "1996",

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doi = "10.1016/0009-2614(96)01056-1",

language = "English (US)",

volume = "262",

pages = "74--79",

journal = "Chemical Physics Letters",

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publisher = "Elsevier B.V.",

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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

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VL - 262

SP - 74

EP - 79

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-2

ER -

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

Abstract

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