The Infona portal uses cookies, i.e. strings of text saved by a browser on the user's device. The portal can access those files and use them to remember the user's data, such as their chosen settings (screen view, interface language, etc.), or their login data. By using the Infona portal the user accepts automatic saving and using this information for portal operation purposes. More information on the subject can be found in the Privacy Policy and Terms of Service. By closing this window the user confirms that they have read the information on cookie usage, and they accept the privacy policy and the way cookies are used by the portal. You can change the cookie settings in your browser.
This chapter addresses high‐accuracy calculations of actinide systems. Lanthanide systems, where the broader availability of experimental data provides more extensive checks of computed properties, are discussed. The chapter presents predictions for the eka‐actinide atoms E121 (eka‐Ac) and E122 (eka‐Th). Actinides (as well as their lanthanide homologues) present severe problems to theory and computations,...
This chapter focuses on methodological and computational aspects that are key to accurately modeling the spectroscopic and thermodynamic properties of molecular systems containing actinides within the density functional theory (DFT) framework. It discusses two methods that account for relativistic effects, the zeroth‐order regular approximation (ZORA) and the eXact 2‐Component (X2C) Hamiltonian. The...
Set the date range to filter the displayed results. You can set a starting date, ending date or both. You can enter the dates manually or choose them from the calendar.