Endre søk
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
Hybrid density-functional theory calculations of near-edge x-ray absorption fine-structure spectra: Applications on benzonitrile in gas phase
Vise andre og tillknytning
2005 (engelsk)Inngår i: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 71, nr 2Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
2005. Vol. 71, nr 2
Emneord [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
Merknad
QC 20100525Tilgjengelig fra: 2010-08-05 Laget: 2010-08-05 Sist oppdatert: 2017-12-12bibliografisk kontrollert

Open Access i DiVA

Fulltekst mangler i DiVA

Andre lenker

Forlagets fulltekstScopus

Personposter BETA

Luo, Yi

Søk i DiVA

Av forfatter/redaktør
Luo, Yi
Av organisasjonen
I samme tidsskrift
Physical Review A. Atomic, Molecular, and Optical Physics

Søk utenfor DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric

doi
urn-nbn
Totalt: 35 treff
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf