Uncertainty quantification in theoretical spectroscopy: The structural sensitivity of X‐ray emission spectra
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DOI: 10.1002/qua.25458
Abstract: We present a methodology for analyzing the dependence of molecular spectra calculated with quantum-chemical methods on the underlying molecular structure. This analysis is applied to investigate the structural sensitivity of calculated valence-to-core X-ray emission (VtC-XES)… read more here.
Keywords: theoretical spectroscopy; methodology; structural sensitivity; spectroscopy ... See more keywords