TY  - GEN
A1  - Niskanen, Johannes
A1  - Kooser, Kuno
A1  - Koskelo, Jaakko
A1  - Käämbre, Tanel
A1  - Kunnus, Kristjan
A1  - Pietzsch, Annette
A1  - Quevedo, Wilson
A1  - Hakala, Mikko
A1  - Föhlisch, Alexander
A1  - Huotari, Simo
A1  - Kukk, Edwin
T1  - Density functional simulation of resonant inelastic X-ray scattering experiments in liquids: acetonitrile
N2  - In this paper we report an experimental and computational study of liquid acetonitrile (H3C–C[triple bond, length as m-dash]N) by resonant inelastic X-ray scattering (RIXS) at the N K-edge. The experimental spectra exhibit clear signatures of the electronic structure of the valence states at the N site and incident-beam-polarization dependence is observed as well. Moreover, we find fine structure in the quasielastic line that is assigned to finite scattering duration and nuclear relaxation. We present a simple and light-to-evaluate model for the RIXS maps and analyze the experimental data using this model combined with ab initio molecular dynamics simulations. In addition to polarization-dependence and scattering-duration effects, we pinpoint the effects of different types of chemical bonding to the RIXS spectrum and conclude that the H2C–C[double bond, length as m-dash]NH isomer, suggested in the literature, does not exist in detectable quantities. We study solution effects on the scattering spectra with simulations in liquid and in vacuum. The presented model for RIXS proved to be light enough to allow phase-space-sampling and still accurate enough for identification of transition lines in physical chemistry research by RIXS.
T3  - Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe - 331 
Y1  - 2016
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus4-395133
ER  -