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)
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Michigan State University
Related Products
Quantum Mechanics:
: [COMP] Division of Computers in Chemistry
f-ccCA: A correlation consistent composite approach for the lanthanide species
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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…
