CFEL-UMD

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2018-01-11
09:40
OpenAccess [PUBDB-2018-00410] Journal Article
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Sensitivity of core-level spectroscopy to electrostatic environments of nitrile groups: An ab initio study
ddc:530
Ab initio quantum chemistry calculations have been performed to probe the influence of hydrogen bonding on the electronic structure of hydrogen cyanide (HCN). Our calculations determine the origin of nitrogen-specific Raman spectral features from resonant inelastic X-ray scattering occurring in the presence of a water molecule and an electric dipole field. [...]
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