Correlation consistent basis sets for the atoms In-Xe.

Area of Science:

• Computational chemistry
• Quantum chemistry
• Atomic and molecular physics

Background:

• The correlation consistent family of Gaussian basis sets is widely used in computational chemistry.
• Basis sets are crucial for accurately describing electron correlation in molecular calculations.
• Previous basis sets may have limitations for heavier elements like In-Xe.

Purpose of the Study:

• To extend the correlation consistent family of Gaussian basis sets to include all-electron basis sets for elements Indium (In) through Xenon (Xe).
• To provide a detailed methodology for the development of these new basis sets.
• To demonstrate the performance and utility of the developed basis sets in molecular property calculations.

Main Methods:

• Development of all-electron Gaussian basis sets following the established correlation consistent methodology.
• Application of the new basis sets to calculate dissociation energies and bond lengths for homonuclear and heteronuclear diatomics.
• Comparison of results with existing correlation consistent basis sets, including those designed for the Douglas-Kroll Hamiltonian.

Main Results:

• The newly developed all-electron basis sets for In-Xe exhibit systematic convergence behavior with increasing basis set size.
• Calculated dissociation energies and bond lengths for diatomic molecules show good agreement with expected trends and experimental data.
• The performance of the new sets is comparable to or better than existing specialized sets for the studied properties.

Conclusions:

• The extended correlation consistent basis sets provide accurate and reliable descriptions of molecular properties for In-Xe containing systems.
• These new basis sets are valuable additions to the computational chemist's toolkit for studying heavier elements.
• The systematic nature of the basis sets ensures predictable improvements in accuracy with larger set sizes.