Abstract
The N near edge x-ray absorption fine structure spectra of acrylonitrile gas are accurately reproduced by a complete ab initio multidimensional vibrational analysis. The role of -orbital localization and hybridization on vibrations accompanying core excitation is discussed. Transition to the delocalized orbital excites mostly stretching vibrations of the whole spinal column of the molecule. Promoting a core electron to the localized produces stretching vibration combined with two strong bending modes of the end of the molecule, related to the change of carbon hybridization.
4 More- Received 18 October 2007
DOI:https://doi.org/10.1103/PhysRevA.77.012516
©2008 American Physical Society