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Multidimensional transition-state theory calculations for nuclear dynamics of core-excited molecules
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2004 (English)In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 70, no 3Article in journal (Refereed) Published
Abstract [en]

We have extended the transition-state theory to describe the dynamics of core hole excitation. This allows us to interpret the abnormally bland near-edge x-ray absorption fine structure spectrum of the gas phase benzonitrile molecule at the N 1s edge. We have brought to light different paths for the two most intensive resonances, going from the linear to the bent structure. The profile of each resonance consists of two different vibrational progressions corresponding to stretching modes and a broad continuum of bending excited states.

Place, publisher, year, edition, pages
2004. Vol. 70, no 3
Keyword [en]
auger resonant raman, x-ray-scattering, vibrational structure, photoelectron-spectroscopy, symmetry-breaking, approximation, energies, spectra, excitation, motion
National Category
Atom and Molecular Physics and Optics
Identifiers
URN: urn:nbn:se:kth:diva-23821DOI: 10.1103/PhysRevA.70.032510ISI: 000224623000068Scopus ID: 2-s2.0-19644401250OAI: oai:DiVA.org:kth-23821DiVA: diva2:342520
Note
QC 20100525 QC 20110923Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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Luo, Yi

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