Time-dependent density functional approach for the calculation of inelastic x-ray scattering spectra of molecules |
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Authors: | Sakko Arto Rubio Angel Hakala Mikko Hämäläinen Keijo |
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Affiliation: | Department of Physics, University of Helsinki, P.O. Box 64, Helsinki FI-00014, Finland. arto.sakko@helsinki.fi |
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Abstract: | We apply time-dependent density functional theory to study the valence electron excitations of molecules and generalize the typically used time-propagation scheme and Casida's method to calculate the full wavevector dependent response function. This allows the computational study of dipole-forbidden valence electron transitions and the dispersion of spectral weight as a function of the wavevector. The method provides a novel analysis tool for spectroscopic methods such as inelastic x-ray scattering and electron energy loss spectroscopy. We present results for benzene and CF(3)Cl and make a comparison with experimental results. |
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