arXiv subjects

Gediminas Gaigalas

Publications and source records attributed to Gediminas Gaigalas.

35 records · Page 2Linked to original sources

arXiv2020

Systematic Opacity Calculations for Kilonovae

Coalescence of neutron stars gives rise to kilonova, thermal emission powered by radioactive decays of freshly synthesized r-process nuclei. Although observational properties are largely affected by bound-bound opacities of r-process elements, available atomic data have been limited. In this paper, we study element-to-element variation of the opacities in the ejecta of neutron star mergers by performing systematic atomic structure calculations of r-process elements for the first time. We show that the distributions of energy levels tend to be higher as electron occupation increases for each electron shell due to the larger energy spacing caused by larger effects of spin-orbit and electron-electron interactions. As a result, elements with a fewer number of electrons in the outermost shells tend to give larger contributions to the bound-bound opacities. This implies that Fe is not representative for the opacities of light r-process elements. The average opacities for the mixture of r-process elements are found to be kappa ~ 20-30 cm^2 g^{-1} for the electron fraction of Ye < 0.20, kappa ~ 3-5 cm^2 g^{-1} for Ye = 0.25-0.35, and kappa ~ 1 cm^2 g^{-1} for Ye = 0.40 at T = 5,000-10,000 K, and they steeply decrease at lower temperature. We show that, even with the same abundance or Ye, the opacity in the ejecta changes with time by one order of magnitude from 1 to 10 days after the merger. Our radiative transfer simulations with the new opacity data confirm that ejecta with a high electron fraction (Ye >~ 0.25, with no lanthanide) are needed to explain the early, blue emission in GW170817/AT2017gfo while lanthanide-rich ejecta (with a mass fraction of lanthanides ~ 5 x 10^{-3}) reproduce the long-lasting near-infrared emission.

astro-ph.HE↗

arXiv2020

Extended calculations of energy levels and transition rates for singly ionized lanthanide elements I: Pr - Gd

Lanthanide elements play important roles as an opacity source in the ejected material from neutron star mergers. Accurate and complete atomic data are necessary to evaluate the opacities and to analyze the observed data. In this paper, we perform extended, ab-initio atomic calculations from Pr II (Z=59) to Gd II (Z=64). By using multiconfiguration Dirac-Hartree-Fock and relativistic configuration-interaction methods, implemented in the general-purpose relativistic atomic structure package GRASP2K, we calculate the energy levels and transition data of electric dipole transitions. These computations are based on strategies (with small variations) of Nd II published by Gaigalas et al. (2019). Accuracy of data is evaluated by comparing computed energy levels with the NIST database or other works. For the energy levels, we obtain the average relative accuracy of 8%, 12%, 6%, 8%, and 7% for Pr II, Pm II, Sm II, Eu II, and Gd II ions, respectively as compared with the NIST data. Accuracy of energy transfer to the wavelength as 3%, 14% and 11% for Pr II, Eu II and Gd II. Our computed E1 type transition probabilities are in good agreement with experimental values presented by other authors especially for strong transitions.

physics.atom-ph↗

arXiv2020

Energy level structure and transition data of Er$^{2+}$

The main aim of this paper is to present accurate energy levels of the ground [Xe]$4f^{12}$ and first excited [Xe]$4f^{11}5d$ configurations of Er$^{2+}$. The energy level structure of the Er$^{2+}$ ion was computed using the multiconfiguration Dirac-Hartree-Fock and relativistic configuration interaction (RCI) methods, as implemented in the GRASP2018 program package. The Breit interaction, self-energy and vacuum polarization corrections were included in the RCI computations. The zero-first-order approach was used in the computations. Energy levels with the identification in $LS$ coupling for all (399) states belonging to the [Xe]$4f^{12}$ and [Xe]$4f^{11}5d$ configurations are presented. Electric dipole (E1) transition data between the levels of these two configurations are computed. The accuracy of the these data are evaluated by studying the behaviour of the transition rates as functions of the gauge parameter as well as by evaluating the cancellation factors. The core electron correlations were studied using different strategies. Root-mean-square deviations obtained in this study for states of the ground and excited configurations from the available experimental or semi-empirical data are 649 cm$^{-1}$, and 747 cm$^{-1}$, respectively.

physics.atom-ph↗

arXiv2019

Extended calculations of energy levels and transition rates of Nd II-IV ions for application to neutron star mergers

Coalescence of binary neutron star give rise to electromagnetic emission, kilonova, powered by radioactive decays of r-process nuclei. Observations of kilonova associated with GW170817 provided unique opportunity to study the heavy element synthesis in the Universe. However, atomic data of r-process elements to decipher the light curves and spectral features of kilonova are not fully constructed yet. In this paper, we perform extended atomic calculations of neodymium (Nd, Z=60) to study the impact of accuracies in atomic calculations to the astrophysical opacities. By employing multiconfiguration Dirac-Hartree-Fock and relativistic configuration interaction methods, we calculate energy levels and transition data of electric dipole transitions for Nd II, Nd III, and Nd IV ions. Compared with previous calculations, our new results provide better agreement with the experimental data. The accuracy of energy levels was achieved in the present work 10 %, 3 % and 11 % for Nd II, Nd III and Nd IV, respectively, comparing with the NIST database. We confirm that the overall properties of the opacity are not significantly affected by the accuracies of the atomic calculations. The impact to the Planck mean opacity is up to a factor of 1.5, which affects the timescale of kilonova at most 20 %. However, we find that the wavelength dependent features in the opacity are affected by the accuracies of the calculations. We emphasize that accurate atomic calculations, in particular for low-lying energy levels, are important to provide predictions of kilonova light curves and spectra.

astro-ph.SR↗

arXiv2018

Ab initio calculations of hyperfine structures of zinc and evaluation of the nuclear quadrupole moment $Q(^{67}{\rm Zn})$

The relativistic multiconfiguration Dirac-Hartree-Fock (MCDHF) and the non-relativistic multiconfiguration Hartree-Fock (MCHF) methods have been employed to calculate the magnetic dipole and electric quadrupole hyperfine structure constants of zinc. The calculated electric field gradients for the $ 4s 4p \,\, ^3 \! P^o_{1} $ and $ 4s 4p \,\, ^3 \! P^o_{2} $ states, together with experimental values of the electric quadrupole hyperfine structure constants, made it possible to extract a nuclear electric quadrupole moment $ Q(^{67}{\rm Zn}) = 0.122(10) $ b. The error bar has been evaluated in a quasi-statistical approach - the calculations had been carried out with eleven different methods, and then the error bar has been estimated from the differences between the results obtained with those methods.

physics.atom-ph↗

arXiv2017

Properties of Kilonovae from Dynamical and Post-Merger Ejecta of Neutron Star Mergers

Ejected material from neutron star mergers give rise to electromagnetic emission powered by radioactive decays of r-process nuclei, which is so called kilonova or macronova. While properties of the emission are largely affected by opacities in the ejected material, available atomic data for r-process elements are still limited. We perform atomic structure calculations for r-process elements: Se (Z=34), Ru (Z=44), Te (Z=52), Ba (Z=56), Nd (Z=60), and Er (Z=68). We confirm that the opacities from bound-bound transitions of open f-shell, Lanthanide elements (Nd and Er) are higher than those of the other elements over a wide wavelength range. The opacities of open s-shell (Ba), p-shell (Se and Te), and d-shell (Ru) elements are lower than those of open f-shell elements and their transitions are concentrated in the ultraviolet wavelengths. We show that the optical brightness can be different by >2 mag depending on the element abundances in the ejecta such that post-merger, Lanthanide-free ejecta produce brighter and bluer optical emission. Such blue emission from post-merger ejecta can be observed from the polar directions if the mass of the preceding dynamical ejecta in these regions is small. For the ejecta mass of 0.01 Msun, observed magnitudes of the blue emission will reach 21.0 mag (100 Mpc) and 22.5 mag (200 Mpc) in g and r bands within a few days after the merger, which are detectable with 1m or 2m-class telescopes.

astro-ph.HE↗

arXiv2017

Multiconfiguration calculations of electronic isotope shift factors in Zn I

The present work reports results from systematic multiconfiguration Dirac-Hartree-Fock calculations of electronic isotope shift factors for a set of transitions between low-lying states in neutral zinc. These electronic quantities together with observed isotope shifts between different pairs of isotopes provide the changes in mean-square charge radii of the atomic nuclei. Within this computational approach, different models for electron correlation are explored in a systematic way to determine a reliable computational strategy and to estimate theoretical error bars of the isotope shift factors.

physics.atom-ph↗

arXiv2016

Electric dipole moments of superheavy elements - A case study on copernicium

The multiconfiguration Dirac-Hartree-Fock (MCDHF) method was employed to calculate atomic electric dipole moments (EDM) of the superheavy element copernicium (Cn, $Z=112$). The EDM enhancement factors of Cn, here calculated for the first time, are about one order of magnitude larger than those of Hg. The exponential dependence of enhancement factors on atomic number $Z$ along group 12 of the periodic table was derived from the EDMs of the entire homolog series, $^{69}_{30}$Zn, $^{111}_{\phantom{1}48}$Cd, $^{199}_{\phantom{1}80}$Hg, $^{285}_{112}$Cn, and $^{482}_{162}$Uhb. These results show that superheavy elements with sufficiently large half-lives are good candidates for EDM searches.

physics.atom-ph↗

arXiv2013

Multiconfiguration Dirac-Hartree-Fock calculations of atomic electric dipole moments of 225^Ra, 199^Hg, and 171^Yb

The multiconfiguration Dirac-Hartree-Fock (MCDHF) method has been employed to calculate atomic electric dipole moments (EDM) of 225^Ra, 199^Hg, and 171^Yb. For the calculations of the matrix elements we extended the relativistic atomic structure package GRASP2K. The extension includes programs to evaluate matrix elements of (P, T)-odd e-N tensor-pseudotensor and pseudoscalar-scalar interactions, the atomic electric dipole interaction, the nuclear Schiff moment, and the interaction of the electron electric dipole moment with nuclear magnetic moments. The interelectronic interactions were accounted for through valence and core-valence electron correlation effects. The electron shell relaxation was included with separately optimised wave functions of opposite parities.

physics.atom-ph↗

arXiv2013

Cascade emission in electron beam ion trap plasma

We present investigation of the influence of cascade emission to the formation of spectra from plasma created by electron beam ion trap (EBIT) in electron trapping mode. It has been shown that cascade emission can play an important role in the formation of spectra from the EBIT plasma. Process of the cascade emission takes place when ion having cycloidal orbit leaves electron beam where coronal approximation is applicable. Thus both processes - excitation from ground or metastable levels and cascade emission - take part in the population of levels. Demonstration is based on the investigation of $W^{13+}$ spectra. The present investigation helps to resolve long-standing discrepancies; in particular, the present structure of $W^{13+}$ spectra is in good agreement with measurements on electron beam ion trap. Lines in the experimental spectra are identified as $4f^{13} 5s 5p \rightarrow 4f^{13} 5s^{2}$ and $4f^{12} 5s 5p^{2} \rightarrow 4f^{12} 5s^{2} 5p$ transitions from Dirac-Fock-Slater calculations.

physics.atom-ph↗

arXiv2013

Toward Calculations with Spectroscopic Accuracy: the 2s2.2p 2Po_{3/2} - 2s2p2 4P_{5/2} Excitation Energy in Boron

No lines have been observed for transitions between the doublet and quartet levels of B I. Consequently, energy levels based on observation for the latter are obtained through extrapolation of wavelengths along the iso-electronic sequence for the 2s2.2p 2Po_{3/2} - 2s2p2 4P_{5/2} transition. In this paper, accurate theoretical excitation energies from a newly developed partitioned correlation function interaction (PCFI) method are reported for B I that include both relativistic effects in the Breit-Pauli approximation and a finite mass correction. Results are compared with extrapolated values from observed data. For B I our estimate of the excitation energy, 28959 +/- 5 cm^{-1}, is in better agreement with the values obtained by Edlén et al. (1969) than those reported by Kramida and Ryabtsev (2007). Our method is validated by applying the same procedure to the separation of these levels in C II

physics.atom-ph↗

arXiv2012

Effects of the electron correlation and Breit and hyperfine interactions on the lifetime of the 2p$^5$3s states in neutral neon

In the framework of the multiconfiguration Dirac-Hartree-Fock method, we investigate the transition properties of four excited states in the $2p^53s$ configuration of neutral neon. The electron correlation effects are taken into account systematically by using the active space approach. The effect of higher-order correlation on fine structures is shown. We also study the influence of the Breit interaction and find that it reduces the oscillator strength of the $^3P^o_1 - ^1S_0$ transition by 17%. It turns out that the inclusion of the Breit interaction is essential even for such a light atomic system. Our ab initio calculated line strengths, oscillator strengths and transition rates are compared with other theoretical values and experimental measurements. Good agreement is found except for the $^3P^o_2 - ^1S_0$ M2 transition for which discrepancies of around 15% between theories and experiments remain. In addition, the impact of hyperfine interactions on the lifetimes of the $^3P^o_0$ and $^3P^o_2$ metastable states is investigated for the $^{21}$Ne isotope (I=3/2). We find that hyperfine interactions reduce the lifetimes drastically. For the $^3P^o_0$ state the lifetime is decreased by a factor of 630.

physics.atom-ph↗

arXiv2012

Mass- and field-shift isotope parameters for the $2s - 2p$ resonance doublet of lithium-like ions

It was recently shown that dielectronic recombination measurements can be used for accurately inferring changes in the nuclear mean-square charge radii of highly-charged lithium-like neodymium [Brandau et al., Phys. Rev. Lett. 100 073201 (2008)]. To make use of this method to derive information about the nuclear charge distribution for other elements and isotopes, accurate electronic isotope shift parameters are required. In this work, we calculate and discuss the relativistic mass- and field-shift factors for the two $2s ^{2}S_{1/2} - 2p ^{2}P^{o}_{1/2,3/2}$ transitions along the lithium isoelectronic sequence. Based on the multiconfiguration Dirac-Hartree-Fock method, the electron correlation and the Breit interaction are taken into account systematically. The analysis of the isotope shifts for these two transitions along the isoelectronic sequence demonstrates the importance and competition between the mass shifts and the field shifts.

physics.atom-ph↗

arXiv2010

$M_F$-dependent Hyperfine Induced Transition Rates in an External Magnetic Field for Be-like $^{47}$Ti$^{18+}$

Hyperfine induced $2s2p~^3P_0 \rightarrow 2s^2~^1S_0$ transition rates in an external magnetic field for Be-like $^{47}$Ti were calculated based on the multiconfiguration Dirac-Fock method. It was found that the transition probability is dependent on the magnetic quantum number $M_F$ of the excited state, even in the weak field. The present investigation clarified that the difference of the hyperfine induced transition rate of Be-like Ti ions between experiment [Schippers {\sl et al.}, Phys Rev Lett {\bf 98}, (2007) 033001(4)] and theory does not result from the influence of external magnetic field.

physics.atom-ph↗

arXiv2009

MCDHF calculations of the electric dipole moment of radium induced by the nuclear Schiff moment

The multiconfiguration Dirac-Hartree-Fock theory (MCDHF) has been employed to calculate the electric dipole moment of the 7s6d 3D2 state of radium induced by the nuclear Schiff moment. The results are dominated by valence and core-valence electron correlation effects. We show that the correlation effects can be evaluated in a converged series of multiconfiguration expansions.

physics.atom-ph↗

arXiv2008

Hyperfine induced $1s2s ^1S_0 \to 1s^2 ^1S_0$ M1 transition of He-like ions

Hyperfine induced $1s2s ^1S_0 \to 1s^2 ^1S_0$ M1 transition probabilities of He-like ions have been calculated from relativistic configuration interaction wavefunctions including the frequency independent Breit interaction and QED effects. Present results for {$^{151}$}Eu and {$^{155}$}Gd are in good agreement with previous calculations [Phys. Rev. A {\bf 63}, 054105 (2001)]. Electronic data are given in terms of a general scaling law in $Z$ that, given isotopic nuclear spin and magnetic moment, allows hyperfine induced decay rates to be estimated for any isotope. The results should be helpful for future experimental investigations on QED and parity non-conservation effects.

physics.atom-ph↗

arXiv2004

The program for the transformation of atomic state functions from LS- to jj-coupled basis

Here we present the program for the transformation of the expansions of the atomic state functions from LS- to jj-coupled bases. The program is a part of the coupling optimization package Laris and allows to transform the multiconfigurational expansions with the arbitrary number of open shells (including f-electrons) and to identify atomic levels and classify the atomic spectra by means of intermediate quantum numbers of LS- and jj-couplings.

physics.atom-ph↗