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

Zaitsevskii, Andréi; Oleynichenko, Alexander V.; Eliav, Ephraim

doi:10.3390/sym12111845

Cited by 16 publications

(4 citation statements)

References 59 publications

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“…Crude estimates for squared vertical transition dipoles are obtained using the model-space parts of the wavefunctions as to the complete neglect of contributions to dipole matrix elements from the configurations outside of the model space, these estimates should be considered only as semiquantitative [34].…”

Section: Calculation Details and Discussionmentioning

confidence: 99%

Radium-containing molecular cations amenable for laser cooling

Isaev,

Makinski,

Zaitsevski

2022

Preprint

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Recently a new wave of interest to spectroscopy of radioactive compounds has raised due to successful applications of the new experimental ISOL/CRIS technique to optical spectroscopy of radium monofluoride molecules. This opens great prospects to searches of the effects connected with "new physics" which point on deviations of the physical laws from those established by Standard Model of elementary particles. Considerable advantages in experiments for search for such effects would be provided by the abilities to trap the working molecules, their laser-coolability and presence of co-magnitometer molecular states and also a variety of accessible nuclear isotopes of the elements in the molecule with different nuclear multipole moments. Laser-coolable polyatomic molecular ions containing Ra nuclei shall meet the above criteria and in the present article we are considering a number of prospective molecular ions and calculating their electronic structure and molecular properties.

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Section: Calculation Details and Discussionmentioning

confidence: 99%

Radium-containing molecular cations amenable for laser cooling

Isaev,

Makinski,

Zaitsevski

2022

Preprint

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“…Transition electric dipole moments were evaluated using the finite-field scheme [51]. Although the calculations also involved only the model space parts of many-electron wavefunctions, the resulting transition moment values implicitly incorporated the bulk of the contributions from the remainder part of these wavefunctions [52,53]. To prevent the deviations of resulting transition moment matrix from exact Hermiticity, we performed the preliminary transformation of the non-Hermitian FS-RCC effective Hamiltonians to their Hermitian counterparts via the symmetric orthogonalization of their eigenvectors.…”

Section: Theory a Relativistic Electronic Structure Calculationmentioning

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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“…Accuracy of ab initio electronic structure calculations of heavy-atom compounds is constantly increasing [17][18][19][20][21][22][23], together with growing power of available supercomputers. For small molecules, the theoretical accuracy of calculated electronic transition energies approaches the level of 100 cm −1 hc and for certain cases even better [22,24].…”

Section: Introductionmentioning

confidence: 99%

Accurate \textit{ab initio} calculations of RaF electronic structure indicate the need for more laser-spectroscopical measurements

Zaitsevskii,

Skripnikov,

Mosyagin

et al. 2021

Preprint

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Recently a breakthrough has been achieved in laser-spectroscopic studies of short-lived radioactive compounds with the first measurements of the radium monofluoride molecule (RaF) UV/vis spectra. We report results from high accuracy ab initio calculations of the RaF electronic structure for ground and low-lying excited electronic states. Two different methods agree excellently with experimental excitation energies from the electronic ground state to the 2 Π 1/2 and 2 Π 3/2 states, but lead consistently and unambiguously to deviations from experimental-based adiabatic transition energy estimates for the 2 Σ 1/2 excited electronic state and show that more measurements are needed to clarify spectroscopic assignment of the 2 ∆ states.

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

Cited by 16 publications

References 59 publications

Radium-containing molecular cations amenable for laser cooling

Radium-containing molecular cations amenable for laser cooling

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

Accurate \textit{ab initio} calculations of RaF electronic structure indicate the need for more laser-spectroscopical measurements

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