1. Finite-Field Calculations of Transition Properties by the Fock Space Relativistic Coupled Cluster Method: Transitions between Different Fock Space Sectors
- Author
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A.V. Oleynichenko, Andréi Zaitsevskii, and Ephraim Eliav
- Subjects
010504 meteorology & atmospheric sciences ,Physics and Astronomy (miscellaneous) ,General Mathematics ,01 natural sciences ,Fock space ,relativistic multireference coupled cluster method ,Simple (abstract algebra) ,heavy element compounds ,Quantum mechanics ,0103 physical sciences ,Computer Science (miscellaneous) ,Radiative transfer ,010306 general physics ,0105 earth and related environmental sciences ,Physics ,transition properties ,lcsh:Mathematics ,Stochastic matrix ,lcsh:QA1-939 ,atomic_molecular_physics ,Dipole ,Coupled cluster ,Finite field ,Chemistry (miscellaneous) ,Computer Science::Programming Languages ,Fermi Gamma-ray Space Telescope - 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.
- Published
- 2020
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