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Published on: November 15, 2013
Relativistic energy-consistent pseudopotentials for superheavy elements 119 and 120 including quantum electrodynamic
Tim Hangele1, Michael Dolg, Peter Schwerdtfeger
1Institute for Theoretical Chemistry, University of Cologne, Greinstr. 4, 50939 Cologne, Germany. thangele@uni-koeln.de
The Journal of Chemical Physics
|May 10, 2013
Summary
New relativistic pseudopotentials for superheavy elements 119 and 120 were developed using advanced quantum calculations. These tools accurately predict atomic and molecular properties, crucial for understanding these heavy elements.
Area of Science:
- Quantum Chemistry
- Relativistic Calculations
- Superheavy Elements
Background:
- Superheavy elements (SHEs) present unique challenges due to strong relativistic effects.
- Accurate theoretical models are essential for predicting properties of SHEs like elements 119 and 120.
- Existing pseudopotential methods require refinement for these extreme atomic systems.
Purpose of the Study:
- To develop and validate relativistic energy-consistent pseudopotentials for elements 119 and 120.
- To incorporate quantum electrodynamic (QED) effects for enhanced accuracy.
- To provide reliable computational tools for studying SHEs.
Main Methods:
- Adjusting pseudopotentials to relativistic multi-configuration Dirac-Coulomb-Breit all-electron reference data.
- Employing two-component multi-configuration Hartree-Fock calculations.
- Utilizing Fock-space coupled-cluster methods for atomic property calculations.
Main Results:
- Developed pseudopotentials with mean absolute errors below 0.01 eV for valence energies.
- Achieved high accuracy for basis sets, with errors below 0.03 eV to the Hartree-Fock limit.
- Demonstrated excellent performance in atomic and molecular test calculations, with errors in excitation energies, ionization potentials, bond lengths, and force constants.
Conclusions:
- The developed pseudopotentials accurately represent relativistic and QED effects for SHEs.
- These pseudopotentials offer a reliable and efficient tool for future theoretical investigations of elements 119 and 120.
- The methodology provides a robust framework for studying other heavy elements.
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