N-K near-edge x-ray-absorption fine structures of acetonitrile in gas phase.
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.
Carniato
Stéphane
S
Laboratoire 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
Taïeb
Richard
R
Kukk
Edwin
E
Luo
Yi
Y
Brena
Barbara
B