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Register a new userApplication of Relativistic Coupled-cluster Theory to Electron Impact Excitations of Mg$^+$ in the Plasma Environment
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A relativistic coupled-cluster (RCC) theory is implemented to study electron impact excitations of atomic species. As a test case, the electron impact excitations of the $3s ~ ^2S_{1/2} - 3p ~ ^2P_{1/2;3/2}$ resonance transitions are investigated in the singly charged magnesium (Mg$^+$) ion using this theory. Accuracies of wave functions of Mg$^+$ are justified by evaluating its attachment energies of the relevant states and compared with the experimental values. The continuum wave function of the projectile electron are obtained by solving Dirac equations assuming distortion potential as static potential of the ground state of Mg$^+$. Comparison of the calculated electron impact excitation differential and total cross-sections with the available measurements are found to be in very good agreements at various incident electron energies. Further, calculations are carried out in the plasma environment in the Debye Huckel model framework, which could be useful in the astrophysics. Influence of plasma strength on the cross-sections as well as linear polarization of the photon emission in the $3p ~ ^2P_{3/2} - 3s ~ ^2S_{1/2}$ transition is investigated for different incident electron energies.
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With increasing demand for accurate calculation of isotope shifts of atomic systems for fundamental and nuclear structure research, an analytic energy derivative approach is presented in the relativistic coupled-cluster theory framework to determine the atomic field shift and mass shift factors. This approach allows the determination of expectation values of atomic operators, overcoming fundamental problems that are present in existing atomic physics methods, i.e. it satisfies the Hellmann-Feynman theorem, does not involve any non-terminating series, and is free from choice of any perturbative parameter. As a proof of concept, the developed analytic response relativistic coupled-cluster theory has been applied to determine mass shift and field shift factors for different atomic states of indium. High-precision isotope-shift measurements of $^{104-127}$In were performed in the 246.8-nm (5p $^2$P$_{3/2}$ $rightarrow$ 9s $^2$S$_{1/2}$) and 246.0-nm (5p $^2$P$_{1/2}$ $rightarrow$ 8s $^2$S$_{1/2}$) transitions to test our theoretical results. An excellent agreement between the theoretical and measured values is found, which is known to be challenging in multi-electron atoms. The calculated atomic factors allowed an accurate determination of the nuclear charge radii of the ground and isomeric states of the $^{104-127}$In isotopes, providing an isotone-independent comparison of the absolute charge radii.
Roles of electron correlation effects in the determination of attachment energies, magnetic dipole hyperfine structure constants and electric dipole (E1) matrix elements of the low-lying states in the singly charged cadmium ion (Cd$^+$) have been analyzed. We employ the singles and doubles approximated relativistic coupled-cluster (RCC) method to calculate these properties. Intermediate results from the Dirac-Hartree-Fock approximation, second-order many-body perturbation theory and considering only the linear terms of the RCC method are given to demonstrate propagation of electron correlation effects in this ion. Contributions from important RCC terms are also given to highlight importance of various correlation effects in the evaluation of these properties. At the end, we also determine E1 polarizabilities ($alpha^{E1}$) of the ground and $5p ^2P_{1/2;3/2}$ states of Cd$^+$ in the {it ab initio} approach. We estimate them again by replacing some of the E1 matrix elements and energies from the measurements to reduce their uncertainties so that they can be used in the high precision experiments of this ion.
Ionization potentials, excitation energies, transition properties, and hyperfine structure constants of the low-lying $3p^6 3d^{9} ^2D_{5/2}$, $3p^6 3d^{9} ^2D_{3/2}$, $3p^5 3d^{10} ^2P_{3/2}$ and $3p^5 3d^{10} ^2P_{1/2}$ atomic states of the Co-like highly-charged ions such as Y$^{12+}$, Zr$^{13+}$, Nb$^{14+}$, Mo$^{15+}$, Tc$^{16+}$, Ru$^{17+}$, Rh$^{18+}$, Pd$^{19+}$, Ag$^{20+}$ and Cd$^{21+}$ are investigated. The singles and doubles approximated relativistic coupled-cluster theory in the framework of one electron removal Fock-space formalism is employed over the Dirac-Hartree-Fock calculations to account for the electron correlation effects for determining the aforementioned properties. Higher-order relativistic corrections due to the Breit interaction and quantum electrodynamics effects in the evaluation of energies are also quantified explicitly. Our estimated values are compared with the other available theoretical calculations and experimental results, which are found to be in good agreement with each other.
We present high accuracy relativistic coupled cluster calculations of the P-odd interaction coefficient $W_A$ describing the nuclear anapole moment effect on the molecular electronic structure. The molecule under study, BaF, is considered a promising candidate for the measurement of the nuclear anapole moment, and the preparation for the experiment is now underway [Altunas et al., Phys. Rev. Lett. 120, 142501 (2018)]. Influence of various computational parameters (size of the basis set, treatment of relativistic effects, and treatment of electron correlation) on the calculated $W_A$ coefficient is investigated and a recommended value of 147.7 Hz with an estimated uncertainty of 1.5% is proposed.
Aims. Determination of K- and L-shell cross sections of the carbon atom and ions using the modified relativistic binary encounter Bethe (MRBEB) method, a simple analytical scheme based on one atomic parameter that allows determining electron-impact ionization cross sections. The quality of the cross sections calculated with the MRBEB method is shown through: (i) comparison with those obtained with the general ionization processes in the presence of electrons and radiation (GIPPER) code and the flexible atomic code (FAC), and (ii) determination of their effects on the ionic structure and cooling of an optically thin plasma. Results. The three sets of cross sections show deviations among each other in different energy regions. The largest deviations occur near and in the peak maximum. Ion fractions and plasma emissivities of an optically thin plasma that evolves under collisional ionization equilibrium, derived using each set of cross sections, show deviations that decrease with increase in temperature and ionization degree. In spite of these differences, the calculations using the three sets of cross sections agree overall. Conclusions. A simple model like the MRBEB is capable of providing cross sections similar to those calculated with more sophisticated quantum mechanical methods in the GIPPER and FAC codes.
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