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This study extends relativistic coupled-cluster methods to calculate double ionization potentials (DIPs) for atoms and molecules. The new, computationally efficient approach accurately predicts DIPs, especially those influenced by spin-orbit coupling.

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Area of Science:

  • Quantum Chemistry
  • Relativistic Electronic Structure Theory
  • Computational Spectroscopy

Background:

  • Accurate calculation of double ionization potentials (DIPs) is crucial for understanding atomic and molecular electronic structure.
  • Existing equation-of-motion coupled-cluster (EOMCC) methods for DIPs, such as DIP-EOMCCSDT(4h-2p), face significant computational scaling challenges.

Purpose of the Study:

  • To develop and implement a computationally efficient relativistic four-component (4c) equation-of-motion coupled-cluster (EOMCC) method for calculating double ionization potentials (DIPs).
  • To introduce a new approximation, DIP-EOMCCSD(T)(ã)(4h-2p), that reduces computational cost while maintaining accuracy.
  • To assess the performance of the developed methods for inert gas atoms and diatomic molecules, particularly those with strong spin-orbit coupling.

Main Methods:

  • Extension of the double ionization potential (DIP) equation-of-motion (EOM) coupled-cluster (CC) method with 4-hole-2-particle (4h-2p) excitations to a relativistic four-component (4c) framework.
  • Introduction of a computationally practical DIP-EOMCCSD(T)(ã)(4h-2p) approximation, reducing the computational scaling from N^8 to N^7.
  • Application of the frozen natural spinor (FNS) approximation to further enhance computational efficiency in 4c-FNS-DIP-EOMCC calculations.

Main Results:

  • The 4c-FNS-DIP-EOMCCSD(T)(ã)(4h-2p) method, combined with complete basis set extrapolations and an FNS truncation threshold of 10^-4.5, accurately predicts DIPs for inert gas atoms (Ar-Rn).
  • Calculated vertical DIPs for Cl2, Br2, HBr, and HI show excellent agreement with experimental data.
  • The relativistic approach demonstrates superior performance compared to nonrelativistic and scalar-relativistic methods, especially for systems with significant spin-orbit coupling effects.

Conclusions:

  • The developed relativistic 4c-FNS-DIP-EOMCC methods provide a computationally efficient and accurate tool for determining double ionization potentials.
  • The new DIP-EOMCCSD(T)(ã)(4h-2p) approximation offers a favorable balance between accuracy and computational cost.
  • This work highlights the importance of relativistic effects and spin-orbit coupling in accurately predicting DIPs for heavier elements and certain molecules.