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Relativistic correlating basis sets for 57La and 89Ac.

Masahiro Sekiya¹, Takeshi Noro, Toshikatsu Koga

¹Department of Intercultural Studies, Tomakomai Komazawa University, Tomakomai, Hokkaido 059-1292, Japan. mas.sekiya@gmail.com

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Summary

New correlating basis sets for lanthanum (La) and actinium (Ac) atoms were developed. These efficient sets show good performance in molecular applications, filling a literature gap.

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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.