The thermochemistry properties of heavy element species are of great importance in many industries from nuclear waste treatment to cancer detection. For main group elements, there are many hundreds of experimental thermodynamical energies are available with small uncertainties; however, this plethora of data is not available for heavier elements. For lanthanide molecules, few experimental gas phase energies of such quality are available. Recently, resonant 2-photon ionization process (R2PI) spectroscopy has provided bond dissociation energies of lanthanide of unprecedented accuracy.  These measurements provide an excellent gauge for the development and assessment of new computational chemistry methodologies. Here, the utility of the heavy element-focused ab initio composite method, the f-correlation consistent composite approach (f-ccCA), has been considered for a series of lanthanide-sulfides and -selenides, with the R2PI energies providing comparison.

<i>Ab Initio</i> f-correlation consistent composite approach (f-ccCA):  Lanthanide sulfides and selenides

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

Ab Initio f-correlation consistent composite approach (f-ccCA): Lanthanide sulfides and selenides