Computational approaches of relativistic models in quantum chemistry

We explore QED and many-body effects in superheavy elements up to Z = 173 using the multiconfiguration Dirac-Fock method. We study the effect of going beyond the average-level approximation on the determination of the ground state of element 140, and compare with the recent work of Pekka Pyykkö on the periodic table for super heavy elements [1]. We confirm that QED corrections are of the order of 1% on ionization energies. We show that the atomic number at which the 1s shell dives into the negative energy continuum is 173, and is not affected by the approximation employed to evaluate the electron-electron interaction.

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“…More details can be found in, e.g., [32][33][34][35][36][37]. The total wavefunction is calculated with the help of the variational principle.…”

Section: Dirac-fock Calculationsmentioning

confidence: 99%

Are MCDF calculations 101% correct in the super-heavy elements range?

2011

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“…For the limited range of pion-mass values, we can assume a linear dependency between E B and μ πN . The proportionality factor is calculated by the MCDF program [51][52][53] . In this approximation, the value of m π is given by…”

Section: Pion Mass Evaluationmentioning

confidence: 99%

“…One (or two) remaining electron(s) in the K shell in pionic nitrogen can generate satellite lines having energies 0.45 eV (0.81 eV) lower than the main transition 5g − 4 f [51,52]. Such weak satellite lines cannot be resolved from the main transitions, in particular, as they are expected to be of very low intensity (see Fig.…”

Section: Determination Of Remaining Electronsmentioning

confidence: 99%

Measurement of the charged pion mass using a low-density target of light atoms

et al. 2016

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Abstract. We present a new evaluation of the negatively charged pion mass based on the simultaneous spectroscopy of pionic nitrogen and muonic oxygen transitions using a gaseous target composed by a N 2 /O 2 mixture at 1.4 bar. We present the experimental set-up and the methods for deriving the pion mass value from the spatial separation from the 5g − 4 f πN transition line and the 5g − 4 f μO transition line used as reference. Moreover, we discuss the importance to use dilute targets in order to minimize the influence of additional spectral lines from the presence of remaining electrons during the radiative emission. The occurrence of possible satellite lines is investigated via hypothesis testing methods using the Bayes factor.

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“…Such calculations are obtained solving numerically the Klein-Gordon equation using the multi-configuration Dirac-Fock code developed by one of the author (P.I.) and J.-P. Desclaux [33,34,35,36] that has been modified to include spin-0 particles case, even in the presence of electrons [37]. The first part is dedicated to the 5 → 4 and 8 → 7 transitions in pionic and kaonic nitrogen, respectively.…”

Section: Calculation Of the Hyperfine Structure Operatormentioning

confidence: 99%

Relativistic calculations of pionic and kaonic atoms’ hyperfine structure

Trassinelli

Indelicato

2007

Phys. Rev. A

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We present the relativistic calculation of the hyperfine structure in pionic and kaonic atoms. A perturbation method has been applied to the Klein-Gordon equation to take into account the relativistic corrections. The perturbation operator has been obtained via a multipole expansion of the nuclear electromagnetic potential. The hyperfine structure of pionic and kaonic atoms provide an additional term in the quantum electrodynamics calculation of the energy transition of these systems. Such a correction is required for a recent measurement of the pion mass.

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Computational approaches of relativistic models in quantum chemistry

Cited by 18 publications

References 59 publications

Are MCDF calculations 101% correct in the super-heavy elements range?

Are MCDF calculations 101% correct in the super-heavy elements range?

Measurement of the charged pion mass using a low-density target of light atoms

Relativistic calculations of pionic and kaonic atoms’ hyperfine structure

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