Picture change error correction of radon atom electron density

Area of Science:

• Quantum Chemistry
• Atomic Physics
• Computational Chemistry

Background:

• Accurate electron density calculations are vital for understanding atomic properties.
• Quasirelativistic methods are necessary for heavy atoms like radon.
• Picture Change Error (PCE) can affect the accuracy of electron density calculations.

Purpose of the Study:

• To investigate the importance of PCE correction in quasirelativistic electron density of the radon atom.
• To implement and analyze PCE correction for Infinite Order Two-Component (IOTC) and Douglas-Kroll-Hess (DKH2) wave functions.
• To compare PCE-corrected electron densities with existing methods.

Main Methods:

• Application of PCE correction to IOTC and DKH2 wave functions.
• Calculation of radial electron density distributions (ρ(r)) and 4πr(2)ρ(r) in the nuclear region.
• Comparison of corrected and uncorrected electron densities with Dirac-Coulomb Hamiltonian and nonrelativistic results.
• Inclusion of effects like spin-orbit coupling, Gaunt term, and finite nucleus model.

Main Results:

• PCE correction significantly improves the accuracy of quasirelativistic electron densities for the radon atom, especially in the nuclear region.
• The study quantifies the impact of PCE correction on radial electron density distributions.
• Comparisons highlight the discrepancies between corrected and contaminated densities, as well as with other theoretical models.

Conclusions:

• PCE correction is essential for reliable quasirelativistic electron density calculations in heavy atoms.
• The implemented methods provide accurate electron density results, crucial for further atomic and molecular property predictions.
• Further investigations into specific integral classes and their impact on PCE correction are warranted.