Fourier-transform spectroscopy, relativistic electronic structure calculation, and coupled-channel deperturbation analysis of the fully mixed 
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Znotiņš, Artūrs; Kruzins, A.; Tamanis, M.; Ferber, R.; Pazyuk, E. A.; Stolyarov, A. V.; Zaitsevskii, Andréi

doi:10.1103/physreva.100.042507

Cited by 12 publications

(8 citation statements)

References 36 publications

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“…III A, see also [41]). This quasi-diabatization procedure has been already outlined for the case of the A 1 Σ + ∼ b 3 Π complex of Rb 2 , Cs 2 , and RbCs molecules [42,57]. However, the case of the B 1 Π ∼ b 3 Π ∼ c 3 Σ + complex is much more complicated since at least three states with Ω = 1 are SO-coupled to each other yielding the two avoided crossing points at R Bc ≈ 4.25 Å and R bc ≈ 6.7 Å (see Fig.…”

Section: Ab Initio Pecs and So Coupling Functionsmentioning

confidence: 99%

Fourier-transform spectroscopy and relativistic electronic structure calculation on the $c^3Σ^+$ state of KCs

Kruzins,

Krumins,

Tamanis

et al. 2021

Preprint

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The Ti:Saphire laser operated within 13800 -11800 cm −1 range was used to excite the c 3 Σ + state of KCs molecule directly from the ground X 1 Σ + state. The laser-induced fluorescence (LIF) spectra of the c 3 Σ + → a 3 Σ + transition were recorded with Fourier-transform spectrometer within 8000 to 10000 cm −1 range. Overall 673 rovibronic term values belonging to both e/f -components of the c 3 Σ + (Ω = 1 ± ) state of 39 KCs, covering vibrational levels from v = 0 to about 45, and rotational levels J ∈ [11, 149] were determined with the accuracy of about 0.01 cm −1 ; among them 7 values for 41 KCs. The experimental term values with v ∈ [0, 22] were involved in a direct point-wise potential reconstruction for the c 3 Σ + (Ω = 1 ± ) state, which takes into account the Ω-doubling effect caused by the spin-rotational interaction with the nearby c 3 Σ + (Ω = 0 − ) state. The analysis and interpretation were facilitated by the fully-relativistic coupled cluster calculation of the potential energy curves for the B 1 Π, c 3 Σ + , and b 3 Π states, as well as of spin-forbidden c − X and spin-allowed c − a transition dipole moments; radiative lifetimes and vibronic branching ratios were calculated. A comparison of relative intensity distributions measured in vibrational c − a LIF progressions with their theoretical counterparts unambiguously confirms the vibrational assignment suggested in [

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Section: Ab Initio Pecs and So Coupling Functionsmentioning

confidence: 99%

Fourier-transform spectroscopy and relativistic electronic structure calculation on the $c^3Σ^+$ state of KCs

Kruzins,

Krumins,

Tamanis

et al. 2021

Preprint

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“…The relativistic Fock space coupled cluster method with single and double excitations (FS-RCCSD), recently demonstrated to be ideally suitable for high-precision modeling of energy and radiative properties of alkali diatomics [13], was used throughout. The coupled cluster calculations were carried out within the EXP-T program package [19] 1 .…”

Section: Computational Detailsmentioning

confidence: 99%

“…The relativistic Fock space coupled cluster (FS-RCC) method [11] combined with the denominator-shift technique was employed throughout the paper. This combination has been proven to be a powerful tool for modeling both the energy and radiative properties of such molecules [12,13]. Being able to treat relativistic and correlation effects simultaneously, which is of particular importance for really high-precision simulations of systems containing heavy nuclei [14], the FS-RCC method is not well-suitable for analytic calculation of density matrices and calculation of properties due to difficulties with the extraction of explicit wave functions [15,16].…”

Section: Introductionmentioning

confidence: 99%

Diagonal and off-diagonal hyperfine structure matrix elements in KCs within the relativistic Fock space coupled cluster theory

Oleynichenko,

Skripnikov,

Zaitsevskii

et al. 2020

Preprint

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The four-component relativistic Fock space coupled cluster method is used to describe the magnetic hyperfine interaction in low-lying electronic states of the KCs molecule. Both diagonal and off-diagonal matrix elements as functions of the internuclear separation R are calculated within the finite-field scheme. The resulting matrix elements exhibit very weak dependence on R for the separations exceeding 8 Å, whereas in the vicinity of the ground-state equilibrium the deviation of molecular HFS matrix elements from the atomic values reaches 15%. The dependence of the computed HFS couplings on the level of core correlation treatment is discussed.

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“…The transition matrix elements are determined simultaneously for all pairs of states obtained in FS (R)CC effective Hamiltonian calculations. Applications of the finite-field technique to atomic and molecular relativistic calculations of E1 transition probabilities and off-diagonal magnetic hyperfine interactions were described by the authors of [4,[29][30][31] and the authors of [32,33], respectively.…”

Section: Introductionmentioning

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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Fourier-transform spectroscopy, relativistic electronic structure calculation, and coupled-channel deperturbation analysis of the fully mixed A1Σu+ and b

Cited by 12 publications

References 36 publications

Fourier-transform spectroscopy and relativistic electronic structure calculation on the $c^3Σ^+$ state of KCs

Fourier-transform spectroscopy and relativistic electronic structure calculation on the $c^3Σ^+$ state of KCs

Diagonal and off-diagonal hyperfine structure matrix elements in KCs within the relativistic Fock space coupled cluster theory

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

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