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Multireference Fock Space Coupled-Cluster Method for the (3,0) Sector.

Monika Musial1, Stanisław A Kucharski1

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Summary

This study extends multireference coupled cluster theory to the (3,0) sector, enabling calculations for systems with three valence electrons. This advancement allows accurate prediction of spectroscopic constants for molecules like LiBe, LiC, and NaC.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • The multireference coupled cluster (MRCC) theory is a powerful quantum chemical method for describing electron correlation in molecules.
  • Previous Fock space MRCC formulations were limited to specific electron number sectors, restricting their applicability.
  • Treating systems with three valence electrons requires extending these theoretical frameworks.

Purpose of the Study:

  • To implement and apply a novel Fock space multireference coupled cluster (FS-MRCC) theory in the (3,0) sector.
  • To enable accurate electronic structure calculations for molecules with three valence electrons.
  • To compute potential energy curves and spectroscopic constants for specific diatomic molecules.

Main Methods:

  • Implementation of the Fock space multireference coupled cluster (FS-MRCC) theory in the (3,0) sector.
  • Utilizing a triply ionized species as the reference state for neutral molecule calculations.
  • Application of the restricted Hartree-Fock scheme for closed-shell reference states and fragments.
  • Calculation of potential energy curves and spectroscopic constants.

Main Results:

  • Successful extension of FS-MRCC theory to the (3,0) sector, accommodating systems with three valence electrons.
  • Accurate calculation of potential energy curves for LiBe, LiC, and NaC molecules.
  • Determination of spectroscopic constants for the studied diatomic molecules.

Conclusions:

  • The (3,0) FS-MRCC sector provides a robust theoretical tool for studying molecules with three valence electrons.
  • The method is particularly suitable for alkali metal and alkaline earth metal diatomics and related compounds.
  • The calculated spectroscopic data for LiBe, LiC, and NaC are valuable for future experimental and theoretical investigations.