Relativistic correlating basis sets for 57La and 89Ac.

Area of Science:

• Quantum Chemistry
• Atomic Physics
• Computational Chemistry

Background:

• Correlating basis sets are essential for accurate quantum chemical calculations.
• Basis sets for heavy elements like lanthanum (La) and actinium (Ac) are often computationally demanding and may be incomplete in existing literature.
• Accurate theoretical descriptions of La and Ac are crucial for understanding their chemical properties.

Purpose of the Study:

• To develop and report novel, compact, and efficient correlating basis sets for La and Ac atoms.
• To address the existing gap in the literature regarding basis sets for these specific heavy elements.
• To demonstrate the utility and accuracy of the developed basis sets in practical molecular calculations.

Main Methods:

• Development of correlating basis sets using established quantum chemical methodologies.
• Systematic testing and validation of the new basis sets.
• Application of the basis sets to model diatomic molecules, specifically oxides and fluorides of La and Ac.

Main Results:

• Successfully developed and reported compact and efficient correlating basis sets for La and Ac.
• The performance of the new basis sets was validated through molecular applications.
• Demonstrated good accuracy in calculations involving diatomic oxides and fluorides of La and Ac.

Conclusions:

• The newly developed basis sets for La and Ac are effective and computationally efficient.
• These basis sets fill a critical need in the computational chemistry literature for heavy elements.
• The successful application to molecular systems validates their utility for future research involving La and Ac compounds.