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Hybrid density-functional theory calculations of near-edge x-ray absorption fine-structure spectra: Applications on benzonitrile in gas phase
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2005 (Engelska)Ingår i: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 71, nr 2Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

The experimental N(1s) near-edge x-ray-absorption fine-structure spectrum of the benzonitrile molecule in the gas phase shows well separated double peaks with different vibrational profiles. Hybrid density-functional theory calculations reveal that such a separation is a result of the conjugation effect on the nitrogen 2p orbitals and the double spectral peaks can be assigned as the N(1s)-pi* out-of-plane and in-plane resonances. The vibrational profiles have been analyzed using a combined transition state theory and linear coupling model. Each profile consists of two different vibrational progressions corresponding to stretching modes and a broad continuum of bending excited states. The use of transition state theory allows identifying the dynamics of the N 1s core excitation. It is found that upon core excitations the C-N bond of the benzonitrile molecule can go from initial linear to final bent structures through different paths. The calculated spectrum is in excellent agreement with experiment.

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2005. Vol. 71, nr 2
Nyckelord [en]
equivalent-cores approximation, electron binding-energies, polyatomic-molecules, photoelectron-spectroscopy, vibrational structure, chemical-shifts, hydrocarbons, ionization, exchange, model
Identifikatorer
URN: urn:nbn:se:kth:diva-14585DOI: 10.1103/PhysRevA.71.022511ISI: 000227483900057Scopus ID: 2-s2.0-33644526280OAI: oai:DiVA.org:kth-14585DiVA, id: diva2:332626
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QC 20100525Tillgänglig från: 2010-08-05 Skapad: 2010-08-05 Senast uppdaterad: 2017-12-12Bibliografiskt granskad

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Luo, Yi

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