N-K near edge x-ray absorption fine structures of acetonitrile in gas phase
2005 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 123, no 21, 214301- p.Article in journal (Refereed) Published
The dynamic processes of N(1s) core-hole excitation in gas-phase CH3CN molecule have been studied at both Hartree-Fock and hybrid density-functional theory levels. The vibrational structure is analyzed for fully optimized core-excited states. Frank-Condon factors are obtained using the linear coupling model for various potential surfaces. It is found that the vibrational profile of the N-K absorption can be largely described by a summation of two vibrational progressions: a structure-rich profile of nu((CN)) stretching mode and a large envelope of congestioned vibrational levels related to the strong (-C-CN) terminal bending bond. Excellent agreement between theoretical and experimental spectra is obtained.
Place, publisher, year, edition, pages
2005. Vol. 123, no 21, 214301- p.
Electric excitation, Mathematical models, Nitrogen compounds, Optimization, Probability density function, X ray analysis
IdentifiersURN: urn:nbn:se:kth:diva-5940DOI: 10.1063/1.2104327ISI: 000233824800015ScopusID: 2-s2.0-28944448406OAI: oai:DiVA.org:kth-5940DiVA: diva2:10479
QC 20100923. Uppdaterad från Submitted till Published (20100923).2005-09-052005-09-052010-09-23Bibliographically approved