Density Functional Theory for the Study of the Multimode Jahn-Teller Effect

Autor: Matija Zlatar, Maja Gruden-Pavlović, Carl-Wilhelm Schläpfer, Claude Daul

Publikováno v: CHIMIA, Vol 64, Iss 3 (2010)

The Jahn-Teller (JT) theorem states that in a molecule with a degenerate electronic state, a structural distortion must occur that lowers the symmetry, removes the degeneracy and lowers the energy. The multideterminental-DFT method performed to calcu

Externí odkaz: https://doaj.org/article/db8571e968b640db8dbb8aa7a70961c6

Theoretical Studies on the Electronic Properties and the Chemical Bonding of Transition Metal Complexes using DFT and Ligand Field Theory

Autor: Mihail Atanasov, Claude Daul

Publikováno v: CHIMIA, Vol 59, Iss 7-8 (2005)

The research activity within our laboratory of computational chemistry at the University of Fribourg is presented. In this review, a brief outline of a recently proposed Ligand Field Density Functional Theory (LFDFT) model for single nuclear and its

Externí odkaz: https://doaj.org/article/9d38955c8ddd4d93b8bcdc7edf0c8dae

Geometry Optimization and Excited States of Tris(2,2?-bipyridine)ruthenium(ll) Using Density Functional Theorya

Autor: Matthieu Buchs, Claude Daul

Publikováno v: CHIMIA, Vol 52, Iss 4 (1998)

During the last two decades, many investigations have been performed on molecules belonging to the family of tris(2,2?-bipyridine)ruthenium(II). In this work, a theoretical approach of the [Ru(bpy)3]2+ complex using Density Functional Theory and in p

Externí odkaz: https://doaj.org/article/457e0c9a881d49829d7fd3d5d8abcb1e

Electronic structure and photoluminescence properties of Eu(η9-C9H9)2

Autor: Henry Chermette, Jules Tshishimbi Muya, Harry Ramanantoanina, Claude Daul, Lynda Merzoud

Publikováno v: Journal of Physical Chemistry A
Journal of Physical Chemistry A, American Chemical Society, 2020, 124 (1), pp.152-164. ⟨10.1021/acs.jpca.9b09755⟩

The electronic structure of Eu2+ compounds results from a complex combination of strongly correlated electrons and relativistic effects as well as weak ligand–field interaction. There is tremendous interest in calculating the electronic structure a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f5c7542292fedd410509f69da8af065c
http://doc.rero.ch/record/328174/files/dau_esp.pdf

Core electron excitations in U4+: modelling of the nd105f2→ nd95f3transitions with n = 3, 4 and 5 by ligand field tools and density functional theory

Autor: Claude Daul, Johannes Bertsch, Harry Ramanantoanina, Goutam Kuri

Publikováno v: Physical Chemistry Chemical Physics. 18:19020-19031

Ligand field density functional theory (LFDFT) calculations have been used to model the uranium M4,5, N4,5 and O4,5-edge X-ray absorption near edge structure (XANES) in UO2, characterized by the promotion of one electron from the core and the semi-co

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::591402c0b6bca2f90a0b72205faa3196
https://doi.org/10.1039/c6cp01395c