Change search
ReferencesLink to record
Permanent link

Direct link
Applied Computational Actinide Chemistry
Stockholm University, Faculty of Science, Department of Physics.
Show others and affiliations
Number of Authors: 5
2015 (English)In: Computational Methods in Lanthanide and Actinide Chemistry / [ed] Michael Dolg, Chichester: John Wiley & Sons, 2015, 269-298 p.Chapter in book (Refereed)
Abstract [en]

The theoretical modeling of lanthanide and actinide complexes in condensed media is challenging for theoretical chemistry, due in part to the intrinsic general challenge of devising a reliable model of the species in such environments and the necessity of ‘chemical’ accuracy. This chapter discusses the requirements, challenges, and pitfalls associated with attempting to theoretically model molecular properties for such systems that can be directly compared to experimental data, such as valence excitation spectra, core-excitation spectra, thermodynamics of chemical reactions, and redox properties. Spin-orbit effects are in general important to account for in excited-states calculations and in chemical reactions involving trans-uranium actinides and in many cases also uranium complexes. The most rigorous framework to include spin-orbit interaction is to treat it a priori in a four- or two-component relativistic framework. The Ultraviolet–visible (UV-Vis) spectroscopy of lanthanide and actinide elements directly reflects the electronic structure of the species involved.

Place, publisher, year, edition, pages
Chichester: John Wiley & Sons, 2015. 269-298 p.
National Category
Chemical Sciences Computer and Information Science
Identifiers
URN: urn:nbn:se:su:diva-123305DOI: 10.1002/9781118688304.ch11ISI: 000361757900012ISBN: 978-1-118-68830-4ISBN: 978-1-118-68831-1OAI: oai:DiVA.org:su-123305DiVA: diva2:873475
Available from: 2015-11-24 Created: 2015-11-23 Last updated: 2015-11-24Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Wahlgren, Ulf
By organisation
Department of Physics
Chemical SciencesComputer and Information Science

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 11 hits
ReferencesLink to record
Permanent link

Direct link