Recent progress in atomic and chemical group effective potentials.

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Atomic and Molecular Physics

Background:

• Effective potentials simplify complex electronic structure calculations by replacing core electrons and nuclei with a potential.
• Scalar relativistic approximations are crucial for heavy elements where relativistic effects are significant.

Purpose of the Study:

• To present recent advancements in atomic and chemical group effective potentials derived from ab initio data.
• To evaluate different types of averaged relativistic effective core potentials and spin-orbit pseudopotentials.
• To introduce and test a novel chemical group effective methodology.

Main Methods:

• Shape-consistent extraction technique from ab initio data.
• Scalar relativistic approximation for effective potential generation.
• Consideration of correlated and polarized effective core potentials.
• Extraction of spin-orbit polarized pseudopotentials.
• Investigation of chemical transferability for group potentials.

Main Results:

• Effective potentials were extracted using a shape-consistent technique within a scalar relativistic framework.
• Correlated and polarized relativistic effective core potentials were analyzed.
• Spin-orbit polarized pseudopotentials were developed and their impact on iodine's atomic spectroscopy was assessed.
• A new chemical group effective methodology was introduced and tested on a cyclopentadienyl group potential.

Conclusions:

• The reviewed effective potentials offer accurate and efficient methods for electronic structure calculations.
• The tested potentials, including spin-orbit variants, show promise for spectroscopic and chemical applications.
• The novel chemical group effective methodology demonstrates potential for reducing computational complexity in molecular systems.