Relativistic coupled-cluster-theory analysis of energies, hyperfine-structure constants, and dipole polarizabilities of 
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Li, Chengbin; Yu, Yanmei; Sahoo, B. K.

doi:10.1103/physreva.97.022512

Cited by 15 publications

(6 citation statements)

References 49 publications

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“…The A hyf values for 115,117,119 Sn 3+ are theoretically provided for the first time in the present work. Sahoo et al has performed hyperfine structure constant calculations for Cd + using the RCCSD method [37,63], which has a similar electronic configuration to Sn 3+ . The calculated A hyf results for Cd + using the RCCSD method agree very well with the available experimental as well as other theoretical data.…”

Section: Resultsmentioning

confidence: 99%

Accurate determination of energy levels, hyperfine structure constants, lifetimes and dipole polarizabilities of triply ionized tin isotopes

Kaur

Nakra

Arora

et al. 2020

J. Phys. B: At. Mol. Opt. Phys.

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We have investigated energies, magnetic dipole hyperfine structure constants (A hyf ) and electric dipole (E1) matrix elements of a number of low-lying states of the triply ionized tin (Sn 3+ ) by employing relativistic coupled-cluster theory. Contributions from the Breit interaction and lowerorder quantum electrodynamics (QED) effects in determination of above quantities are also given explicitly. These higher-order relativistic effects are found to be important for accurate evaluation of energies, while QED contributions are seen to be contributing significantly to the determination of A hyf values. Our theoretical results for energies are in agreement with one of the measurements but show significant differences for some states with another measurement. Reported A hyf will be useful in guiding measurements of hyperfine levels in the stable isotopes of Sn 3+ . The calculated E1 matrix elements are further used to estimate oscillator strengths, transition probabilities and dipole polarizabilities (α) of many states. Large discrepancies between present results and previous calculations of oscillator strengths and transition probabilities are observed for a number of states. The estimated α values will be useful for carrying out high precision measurements using Sn 3+ ion in future experiments.

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Section: Resultsmentioning

confidence: 99%

Accurate determination of energy levels, hyperfine structure constants, lifetimes and dipole polarizabilities of triply ionized tin isotopes

Kaur

Nakra

Arora

et al. 2020

J. Phys. B: At. Mol. Opt. Phys.

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“…To account for the electron-correlation effects due to the residual Coulomb (and Breit) interactions in the DHF method, a relativistic coupled-cluster (RCC) approach is used to determine the atomic wave functions. In the RCC ansatz, wave functions of an atomic state with a closed core and a valence orbital are expressed as [20,[45][46][47][48][49]…”

Section: Atomic Theory and Coupled-cluster Methodsmentioning

confidence: 99%

High-Precision Multiphoton Ionization of Accelerated Laser-Ablated Species

et al. 2018

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We demonstrate that the pulsed-time structure and high-peak ion intensity provided by the laser-ablation process can be directly combined with the high resolution, high efficiency, and low background offered by collinear resonance ionization spectroscopy. This simple, versatile, and powerful method offers new and unique opportunities for high-precision studies of atomic and molecular structures, impacting fundamental and applied physics research. We show that even for ion beams possessing a relatively large energy spread, high-resolution hyperfine-structure measurements can be achieved by correcting the observed line shapes with the time-of-flight information of the resonantly ionized ions. This approach offers exceptional advantages for performing precision measurements on beams with large energy spreads and allows measurements of atomic parameters of previously inaccessible electronic states. The potential of this experimental method in multidisciplinary research is illustrated by performing, for the first time, hyperfinestructure measurements of selected states in the naturally occurring isotopes of indium, 113;115 In. Ab initio atomic-physics calculations have been performed to highlight the importance of our findings in the development of state-of-the-art atomic many-body methods, nuclear structure, and fundamental-physics studies.

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“…The relativistic coupled cluster method, based on four or two-component Dirac-Coulomb Hamiltonian, has emerged as the method of choice for quantum chemical calculation of heavy elements due to its systematic improvable nature 1,2 . Efficient implementation of relativistic coupled cluster methods for energy, properties and excited state calculation is described in the literature [3][4][5][6][7][8] . The extension to multi-reference variants of the coupled cluster method which can effectively treat quasi-degenerate electronic states has also been achieved [9][10][11][12] .…”

Section: Introductionmentioning

confidence: 99%

A lower scaling four-component relativistic coupled cluster method based on natural spinors

Chamoli,

Surjuse,

Nayak

et al. 2022

Preprint

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We present the theory, implementation, and benchmark results for a frozen natural spinors-based lower scaling four-component relativistic coupled cluster method. The natural spinors are obtained by diagonalizing the one-body reduced density matrix from a relativistic MP2 calculation based on four-component Dirac-Coulomb Hamiltonian. The correlation energy in the coupled cluster method converges more rapidly with respect to the size of the virtual space in the frozen natural spinor basis than that observed in the standard canonical spinors obtained from the Dirac-Hartree-Fock calculation. The convergence of properties is not smooth in the frozen natural spinor basis. However, the inclusion of the perturbative correction smoothens the convergence of the properties with respect to the size of the virtual space in the frozen natural spinor basis and greatly reduces the truncation errors for both energy and properties calculations. The accuracy of the frozen natural spinor based coupled cluster methods can be controlled by a single threshold and is a black box to use.

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Relativistic coupled-cluster-theory analysis of energies, hyperfine-structure constants, and dipole polarizabilities of Cd+

Cited by 15 publications

References 49 publications

Accurate determination of energy levels, hyperfine structure constants, lifetimes and dipole polarizabilities of triply ionized tin isotopes

Accurate determination of energy levels, hyperfine structure constants, lifetimes and dipole polarizabilities of triply ionized tin isotopes

High-Precision Multiphoton Ionization of Accelerated Laser-Ablated Species

A lower scaling four-component relativistic coupled cluster method based on natural spinors

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