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N-K near-edge x-ray-absorption fine structures of acetonitrile in gas phase
Stéphane Carniato1, Richard Taïeb, Edwin Kukk
1Laboratoire de Chimie Physique, Matière et Rayonnement, Unité Mixte de Recherche (UMR) 7614, Université Pierre et Marie Curie, Paris, Cedex 05, France. carniato@ccr.jussieu.fr
Abstract:
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.
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