Quantum Chemistry of the f-Elements
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: 15 April 2027 | Viewed by 139
Editor
Interests: vibrational spectroscopy; quantum chemical calculations; weak interactions; conformational analysis; structure and bonding of coordination compounds; f-elements (lanthanides, actinides)
Special Issue Information
Dear Colleagues,
Lanthanides and actinides represent a unique group among the chemical elements. Due to their, in most cases, partly filled valence f-shell, both the elements and their compounds usually have a complex electronic structure characterized by large relativistic and electron correlation effects as well as by a large number of low-lying electronic states. These properties pose a serious challenge for their theoretical modeling. Yet, quantum chemical calculations play a crucial role in the research on f-elements, particularly in the case of actinides with limited availability and radioactive hazards in experiments. While the most reliable assessment of their electronic structure can be expected from sophisticated multireference electron correlation methods, for the description of their various physico-chemical properties, the density functional theory calculations have achieved predominant application.
This Special Issue covers state-of-the-art computational studies on compounds of f-elements in gaseous, solution or solid state. The properties in focus are, among others, the chemical and electronic structure, bonding and other physico-chemical properties, and participation in chemical reactions. Both solely computational and joint experimental–theoretical studies in the form of a research paper or a review are welcome.
Dr. Attila Kovács
Guest Editor
Manuscript Submission Information
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Keywords
- lanthanides
- actinides
- electronic structure
- compounds
- relativistic effects
- multireference electron correlation methods
- density functional theory
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