Finite-field calculations of transition properties by the fock space relativistic coupled cluster method: Transitions between different fock space sectors

Andréi Zaitsevskii, Alexander V. Oleynichenko, Ephraim Eliav

Research output: Contribution to journalArticlepeer-review

Abstract

Reliable information on transition matrix elements of various property operators between molecular electronic states is of crucial importance for predicting spectroscopic, electric, magnetic and radiative properties of molecules. The finite-field technique is a simple and rather accurate tool for evaluating transition matrix elements of first-order properties in the frames of the Fock space relativistic coupled cluster approach. We formulate and discuss the extension of this technique to the case of transitions between the electronic states associated with different sectors of the Fock space. Pilot applications to the evaluation of transition dipole moments between the closed-shell-like states (vacuum sector) and those dominated by single excitations of the Fermi vacuum (the 1h1p sector) in heavy atoms (Xe and Hg) and simple molecules of heavy element compounds (I2 and TlF) are reported.

Original languageEnglish
Article number1845
Pages (from-to)1-15
Number of pages15
JournalSymmetry
Volume12
Issue number11
DOIs
StatePublished - Nov 2020

Keywords

  • Heavy element compounds
  • Relativistic multireference coupled cluster method
  • Transition properties

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