 |
 |
 |
Journal articles
Ab Initio Study of Circular Dichroism and Circularly Polarized Luminescence of Spin-Allowed and Spin-Forbidden Transitions: From Organic Ketones to Lanthanide Complexes
Abstract : Complete and restricted active space self-consistent field (CAS-/RAS-SCF) wave function methods are applied for the calculation of circular dichroism (CD) and circularly polarized luminescence (CPL) of a series of molecules comprising four organic ketones, the chiral cobalt(III) complex [Co(en)], and the europium(III) complex [Eu(DPA)]. The ab initio results are in good agreement with the experimental data and previous results obtained with Kohn-Sham density functional theory in the case of the spin-allowed transitions. CD and CPL properties are calculated ab initio for the spin-forbidden transitions of both a transition metal and a lanthanide complex.
Cited literature [156 references]
https://hal-univ-rennes1.archives-ouvertes.fr/hal-02179645
Contributor : Laurent Jonchère Connect in order to contact the contributor
Submitted on : Thursday, September 19, 2019 - 4:48:31 PM
Last modification on : Tuesday, January 4, 2022 - 6:00:11 AM
Long-term archiving on: : Saturday, February 8, 2020 - 8:31:51 PM
Contributor : Laurent Jonchère Connect in order to contact the contributor
Submitted on : Thursday, September 19, 2019 - 4:48:31 PM
Last modification on : Tuesday, January 4, 2022 - 6:00:11 AM
Long-term archiving on: : Saturday, February 8, 2020 - 8:31:51 PM
File
Gendron et al_ 2019_Ab-initio ...
Files produced by the author(s)