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N-K near edge x-ray absorption fine structures of acetonitrile in gas phase
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0003-0007-0394
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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
Abstract [en]

 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.
Keyword [en]
Electric excitation, Mathematical models, Nitrogen compounds, Optimization, Probability density function, X ray analysis
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-5940DOI: 10.1063/1.2104327ISI: 000233824800015Scopus ID: 2-s2.0-28944448406OAI: oai:DiVA.org:kth-5940DiVA: diva2:10479
Note
QC 20100923. Uppdaterad från Submitted till Published (20100923).Available from: 2005-09-05 Created: 2005-09-05 Last updated: 2010-09-23Bibliographically approved
In thesis
1. First principles modeling of soft X-ray spectroscopy of complex systems
Open this publication in new window or tab >>First principles modeling of soft X-ray spectroscopy of complex systems
2005 (English)Doctoral thesis, comprehensive summary (Other scientific)
Abstract [en]

The electronic structures of complex systems have been studied by theoretical calculations of soft x-ray spectroscopies like x-ray photoelectron spectroscopy, near edge x-ray absorption fine structure, and x-ray emission spectroscopies. A new approach based on time dependent density functional theory has been developed for the calculation of shake-up satellites associated with photoelectron spectra. This method has been applied to the phthalocyanine molecule, describing in detail its electronic structure, and revealing the origin of controversial experimental features. It is illustrated in this thesis that the theoretical intepretation plays a fundamental role in the full understanding of experimental spectra of large and complex molecular systems. Soft x-ray spectroscopies and valence band photoelectron spectroscopies have proved to be powerful tools for isomer identification, in the study of newly synthesized fullerene molecules, the azafullerene C48N12 and the C50Cl10 molecule, as well as for the determination of the conformational changes in the polymeric chain of poly(ethylene oxide). The dynamics of the core excitation process, revealed by the vibrational fine structure of the absorption resonances, has been studied by means of density functional and transition state theory approaches.

Place, publisher, year, edition, pages
Stockholm: KTH, 2005. vi, 76 p.
Keyword
Molecular
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-403 (URN)91-7178-128-5 (ISBN)
Public defence
2005-09-15, Sal FA32, AlbaNova, Roslagstullsbacken 21, Stockholm, 10:15
Opponent
Supervisors
Note
QC 20100929Available from: 2005-09-05 Created: 2005-09-05 Last updated: 2010-09-29Bibliographically approved

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Luo, Yi

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