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dc.contributor.authorDavari, Nazanin
dc.contributor.authorÅstrand, Per-Olof
dc.contributor.authorUnge, Mikael
dc.contributor.authorLundgaard, Lars Esben
dc.contributor.authorLinhjell, Dag
dc.identifier.citationAIP Advances 2014, 4(3)nb_NO
dc.description.abstractThemolecular ionization potential has a relatively strong electric-field dependence as compared to the excitation energies which has implications for electrical insulation since the excited states work as an energy sink emitting light in the UV/VIS region. At some threshold field, all the excited states of the molecule have vanished and the molecule is a two-state system with the ground state and the ionized state, which has been hypothesized as a possible origin of different streamer propagation modes. Constrained density-functional theory is used to calculate the field-dependent ionization potential of different types of molecules relevant for electrically insulating liquids. The low singlet-singlet excitation energies of each molecule have also been calculated using time-dependent density functional theory. It is shown that low-energy singlet-singlet excitation of the type n→π* (lone pair to unoccupied π* orbital) has the ability to survive at higher fields. This type of excitation can for example be found in esters, diketones and many color dyes. For alkanes (as for example n-tridecane and cyclohexane) on the other hand, all the excited states, in particular the σ →σ* excitations vanish in electric fields higher than 10 MV/cm. Further implications for the design of electrically insulating dielectric liquids based on the molecular ionization potential and excitation energies are discussed.nb_NO
dc.publisherAmerican Institute of Physicsnb_NO
dc.rightsNavngivelse 3.0 Norge*
dc.titleField-dependent molecular ionization and excitation energies: Implications for electrically insulating liquidsnb_NO
dc.typeJournal articlenb_NO
dc.typePeer reviewednb_NO
dc.source.journalAIP Advancesnb_NO
dc.description.localcode(c) 2014 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.nb_NO

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