Quantum chemical description of excitation energies in heavy elements
Paweł Tecmer
Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University in Torun, Grudziadzka 5, 87-100 Torun, Poland
Email: ptecmer@fizyka.umk.pl
Website: http://www.fizyka.umk.pl/~ptecmer/
The reliable quantum chemical modeling of electronic structures of heavy elements has to account for both relativistic and electron correlation effects. While for qualitative considerations, it is sufficient to include only scalar relativistic effects, for a quantitative analysis we have to account for spin-orbit coupling. The electronic structure of actinides usually requires a multireference description of electron correlation effects, which poses a real challenge for present-day quantum chemistry.
During my talk, I will scrutinize the accuracy of spin-orbit coupling electronic spectra obtained from different sectors of the intermediate Hamiltonian Fock space coupled cluster approach [1,2].
[1] P. Tecmer, H. van Lingen, A.S.P. Gomes, and L. Visscher J. Chem. Phys. 137, 044308 (2012).
[2] P. Tecmer and C. E. Gonzales-Espinoza, Phys. Chem. Chem. Phys. 29, 23424 (2018).