Experimental and theoretical results of resonant and normal Auger decay in dichloromethane
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The Auger electron spectra after the chlorine 2p excitation and ionization in the gas phase CH2Cl2 and CD2Cl2 molecules were investigated both theoretically and experimentally. A series of high-level ab initio quantum mechanical calculations have been performed at multiconfigurational self-consistent field (MCSCF) and multireference configuration interaction (MRCI) levels of theory to compute the Cl L2,3VV Auger lines. Calculations were compared with the corresponding experimental photoexcited and photoionized spectra.
- 14.P.J. Knowles, G. Knizia, F.R. Manby, M. Schütz, MOLPRO, 2012.1, A Package of ab Initio Programs; https://doi.org/www.molpro.net