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An ab initio study of the chlorine x-ray emission spectra of the CH3Cl molecule

Larkins, F.P. and Phillips, R. (1988) An ab initio study of the chlorine x-ray emission spectra of the CH3Cl molecule. The Journal of Chemical Physics, 88 (9). pp. 5323-5331.

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The x 10ray emission processes associated with K, L1, and L2,3 chlorine core shell ionization in the CH3Cl molecule have been studied using ab initio molecular orbital methods. The energy and absolute transition rates of XES processes have been calculated. Comparison with atomic calculations is used to identify weak molecular effects. For the K;2 spectrum relaxation terms must be included to obtain good agreement between the calculated and experimental spectra. It is concluded that three transitions are major contributors to the K;2 spectrum. However, a one 10center model is adequate to account for the K;1 spectrum. Uncertainty regarding the extent of satellite contribution to the experimental L2,3 spectrum and the breakdown of the single particle model has made direct comparison between theory and experiment difficult. New measurements and a more refined theoretical approach beyond the relaxed Hartree 13Fock model are desirable. The L2,3 and L1 or K;2 emission spectra provide complementary information for probing the valence electronic structure of the CH3Cl molecule.

Item Type: Journal Article
Publisher: American Institute of Physics
Copyright: 1988 AIP
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