f-ccCA: A correlation consistent composite approach for the lanthanide species
The Correlation Consistent Composite Approach (ccCA) has been applied across the periodic table to molecules ranging in size from diatomic molecules to molecules of tens of atoms. It has been successfully applied to the 3d, 4d, and recently, 5d transition metal-containing species. We have now developed a robust form of ccCA for lanthanide-containing species.1 This new approach, f-ccCA, where f refers to the f-block elements, has been applied to predict thermochemical energies for lanthanide-containing species. The selected species have reported experimental energies with tight error bars, and include dissociate energies from recent resonant two-photon ionization spectroscopies which have remarkably small error bars (e.g., 0.289 kJ mol-1). 2,3
1 J. Chem. Phys. 157, 024105 (2022)
2 J. Chem. Phys. 155, 144303 (2021)
3 J. Chem. Phys. 154, 124307 (2021)
1 J. Chem. Phys. 157, 024105 (2022)
2 J. Chem. Phys. 155, 144303 (2021)
3 J. Chem. Phys. 154, 124307 (2021)
Presenter
Speaker
Michigan State University
Related Products
COMP Poster Session:
: [COMP] Division of Computers in Chemistry
Super-correlation consistent composite approach (s-ccCA) for later 3d and 4d transition metal molecules | Poster Board #458
The super-correlation consistent composite approach (s-ccCA) has been successful in the prediction of accurate dissociation energies for early 3_d_ and 4_d_ transition metal-containing species…
f-ccCA: A correlation consistent composite approach for the lanthanide species
The Correlation Consistent Composite Approach (ccCA) has been applied across the periodic table to molecules ranging in size from diatomic molecules to molecules of tens of atoms. It has been successfully applied to the 3_d_, 4_d_, and recently, 5_d_ transition metal-containing species…
f-ccCA: A correlation consistent composite approach for the lanthanide species
The Correlation Consistent Composite Approach (ccCA) has been applied across the periodic table to molecules ranging in size from diatomic molecules to molecules of tens of atoms. It has been successfully applied to the 3_d_, 4_d_, and recently, 5_d_ transition metal-containing species…
