Abstract
The recent time-dependent density functional theory approach within the two-component zero order relativistic approximation implemented in the ADF code has been modified in order to treat core electron excitations. The method has been applied to the calculation of the Ti 2p (L 2,3) core excitation spectrum in the TiCl 4 molecule. The results obtained allow to correctly describe both the L 3 and L 2 manifold of Ti 2p core excited states. Different XC potential have been used in the calculations showing that the results are not very sensitive to the exchange correlation potential choice, provided the asymptotic behaviour is correct.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
