The electronic structure of perfluorodecalin studied by soft X-ray spectroscopy and electronic structure calculations

T. Brandenburg; M. Agåker; K. Atak; M. Pflüger; C. Schwanke; T. Petit; K. M. Lange; J. E. Rubensson; E. F. Aziz

doi:10.1039/c4cp03153a

The electronic structure of perfluorodecalin studied by soft X-ray spectroscopy and electronic structure calculations

T. Brandenburg, M. Agåker, K. Atak, M. Pflüger, C. Schwanke, T. Petit, K. M. Lange, J. E. Rubensson, E. F. Aziz

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3 Scopus citations

Abstract

Fluorine and carbon K absorption and emission spectra of liquid perfluorodecalin are presented and analyzed in terms of density functional calculations-configuration interaction. A comprehensive view of the electronic structure is given, and site-specific intramolecular interactions are investigated in detail. It is found that, while the outer fluorine atoms have excess charge in the ground state, the lowest excitations must be associated with charge transfer towards the inner carbon atoms.

Original language	English
Pages (from-to)	23379-23385
Number of pages	7
Journal	Physical Chemistry Chemical Physics
Volume	16
Issue number	42
DOIs	https://doi.org/10.1039/c4cp03153a
State	Published - 8 Oct 2014
Externally published	Yes

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abstract = "Fluorine and carbon K absorption and emission spectra of liquid perfluorodecalin are presented and analyzed in terms of density functional calculations-configuration interaction. A comprehensive view of the electronic structure is given, and site-specific intramolecular interactions are investigated in detail. It is found that, while the outer fluorine atoms have excess charge in the ground state, the lowest excitations must be associated with charge transfer towards the inner carbon atoms.",

author = "T. Brandenburg and M. Ag{\aa}ker and K. Atak and M. Pfl{\"u}ger and C. Schwanke and T. Petit and Lange, {K. M.} and Rubensson, {J. E.} and Aziz, {E. F.}",

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AU - Brandenburg, T.

AU - Agåker, M.

AU - Atak, K.

AU - Pflüger, M.

AU - Schwanke, C.

AU - Petit, T.

AU - Lange, K. M.

AU - Rubensson, J. E.

AU - Aziz, E. F.

PY - 2014/10/8

Y1 - 2014/10/8

N2 - Fluorine and carbon K absorption and emission spectra of liquid perfluorodecalin are presented and analyzed in terms of density functional calculations-configuration interaction. A comprehensive view of the electronic structure is given, and site-specific intramolecular interactions are investigated in detail. It is found that, while the outer fluorine atoms have excess charge in the ground state, the lowest excitations must be associated with charge transfer towards the inner carbon atoms.

AB - Fluorine and carbon K absorption and emission spectra of liquid perfluorodecalin are presented and analyzed in terms of density functional calculations-configuration interaction. A comprehensive view of the electronic structure is given, and site-specific intramolecular interactions are investigated in detail. It is found that, while the outer fluorine atoms have excess charge in the ground state, the lowest excitations must be associated with charge transfer towards the inner carbon atoms.

UR - http://www.scopus.com/inward/record.url?scp=84908070804&partnerID=8YFLogxK

U2 - 10.1039/c4cp03153a

DO - 10.1039/c4cp03153a

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AN - SCOPUS:84908070804

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VL - 16

SP - 23379

EP - 23385

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 42

ER -

The electronic structure of perfluorodecalin studied by soft X-ray spectroscopy and electronic structure calculations

Abstract

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