Abstract
The factors which influence the ab initio calculation of X-ray emission transition probabilities for molecules are reviewed. It is demonstrated that in order to calculate absolute transition probabilities inter alia both multi-centre and electronic relaxation effects must be included, especially for first row polyatomic molecules. The influence of choice of basis set, of length or velocity dipole operator forms and the use of the adiabatic approximation are discussed.
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© 1988 Plenum Press, New York
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Larkins, F.P. (1988). Importance of Intra- and Inter-Atomic Contributions to Molecular X-Ray Emission Processes. In: Ferreira, J.G., Ramos, M.T. (eds) X-Ray Spectroscopy in Atomic and Solid State Physics. NATO ASI Series, vol 187. Springer, Boston, MA. https://doi.org/10.1007/978-1-4613-0731-0_8
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DOI: https://doi.org/10.1007/978-1-4613-0731-0_8
Publisher Name: Springer, Boston, MA
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