Electronic States of Iodine Molecule and Optical Transitions Between Them

Lukashov, Sergey; Petrov, Alexander; Pravilov, A.M.

doi:10.1007/978-3-319-70072-4_3

Cited by 2 publications

(2 citation statements)

References 94 publications

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“…Optical transitions in the iodine molecule are among the most studied molecular electronic transitions in heavy element compounds (see [54] for a recent review). The rather intensive X0 + g −B0 + u transition is of particular interest for testing relativistic transition dipole calculation techniques since it corresponds to the forbidden singlet-triplet ( 1 Σ + g − 3 Π u ) excitation at the non-relativistic (or scalar relativistic) limit.…”

Section: Transition Dipole Moment Functions In I 2 and Tlfmentioning

confidence: 99%

Finite-Field Calculations of Transition Properties by the Fock Space Relativistic Coupled Cluster Method: Transitions between Different Fock Space Sectors

2020

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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.

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Section: Transition Dipole Moment Functions In I 2 and Tlfmentioning

confidence: 99%

Finite-Field Calculations of Transition Properties by the Fock Space Relativistic Coupled Cluster Method: Transitions between Different Fock Space Sectors

2020

View full text Add to dashboard Cite

show abstract

“…Optical transitions in the iodine molecule are among the most studied molecular electronic transitions in heavy element compounds (see Ref. [54] for a recent review). The rather intensive X0…”

Section: Transition Dipole Moment Functions In I 2 and Tlfmentioning

confidence: 99%

Finite-Field Calculations of Transition Properties by the Fock Space Relativistic Coupled Cluster Method: Transitions between Different Fock Space Sectors

Zaitsevskii¹,

Oleynichenko²,

Eliav³

2020

Preprint

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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, Hg) and simple molecules of heavy element compounds (I${}_2$, TlF) are reported.

show abstract

Electronic States of Iodine Molecule and Optical Transitions Between Them

Cited by 2 publications

References 94 publications

Finite-Field Calculations of Transition Properties by the Fock Space Relativistic Coupled Cluster Method: Transitions between Different Fock Space Sectors

Finite-Field Calculations of Transition Properties by the Fock Space Relativistic Coupled Cluster Method: Transitions between Different Fock Space Sectors

Finite-Field Calculations of Transition Properties by the Fock Space Relativistic Coupled Cluster Method: Transitions between Different Fock Space Sectors

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