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Register a new userRelativistic polarizabilities with the Lagrange-mesh method
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Added by
Michel Godefroid R.
Publication date
2016
fields
Physics
and research's language is
English
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Relativistic dipolar to hexadecapolar polarizabilities of the ground state and some excited states of hydrogenic atoms are calculated by using numerically exact energies and wave functions obtained from the Dirac equation with the Lagrange-mesh method. This approach is an approximate variational method taking the form of equations on a grid because of the use of a Gauss quadrature approximation. The partial polarizabilities conserving the absolute value of the quantum number $kappa$ are also numerically exact with small numbers of mesh points. The ones where $|kappa|$ changes are very accurate when using three different meshes for the initial and final wave functions and for the calculation of matrix elements. The polarizabilities of the $n=2$ excited states of hydrogenic atoms are also studied with a separate treatment of the final states that are degenerate at the nonrelativistic approximation. The method provides high accuracies for polarizabilities of a particle in a Yukawa potential and is applied to a hydrogen atom embedded in a Debye plasma.
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The Lagrange-mesh $R$-matrix method is generalized to inhomogeneous equations. This method is numerically stable and efficient. It can be directly used for transfer reactions with the formalism discussed by Ascuitto and Glendenning [Phys. Rev. 181,1396 (1969)] and for inclusive breakup reactions modeled by Ichimura, Austern, and Vincent [Phys. Rev. C 32, 431 (1985)]. We first present a simple example to assess the method. Then the application to the $^{93}$Nb($d$,$pX$) non-elastic breakup is discussed.
Siegert pseudostates are purely outgoing states at some fixed point expanded over a finite basis. With discretized variables, they provide an accurate description of scattering in the s wave for short-range potentials with few basis states. The R-matrix method combined with a Lagrange basis, i.e. functions which vanish at all points of a mesh but one, leads to simple mesh-like equations which also allow an accurate description of scattering. These methods are shown to be exactly equivalent for any basis size, with or without discretization. The comparison of their assumptions shows how to accurately derive poles of the scattering matrix in the R-matrix formalism and suggests how to extend the Siegert-pseudostate method to higher partial waves. The different concepts are illustrated with the Bargmann potential and with the centrifugal potential. A simplification of the R-matrix treatment can usefully be extended to the Siegert-pseudostate method.
Relativistic atomic structure calculations are carried out in alkaline-earth-metal ions using a semiempirical-core-potential approach. The systems are partitioned into frozen-core electrons and an active valence electron. The core orbitals are defined by a Dirac-Hartree-Fock calculation using the grasp2k package. The valence electron is described by a Dirac-like Hamiltonian involving a core-polarization potential to simulate the core-valence electron correlation. The associated equation is solved with the Lagrange-mesh method, which is an approximate variational approach having the form of a mesh calculation because of the use of a Gauss quadrature to calculate matrix elements. Properties involving the low-lying metastable $^2D_{3/2,5/2}$ states of Ca$^{+}$, Sr$^{+}$, and Ba$^{+}$ are studied, such as polarizabilities, one- and two-photon decay rates, and lifetimes. Good agreement is found with other theory and observation, which is promising for further applications in alkali-like systems.
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.
Energy levels of 30 low-lying states of Lu2+ and allowed electric-dipole matrix elements between these states are evaluated using a relativistic all-order method in which all single, double and partial triple excitations of Dirac-Fock wave functions are included to all orders of perturbation theory. Matrix elements are critically evaluated for their accuracy and recommended values of the matrix elements are given together with uncertainty estimates. Line strengths, transition rates and lifetimes of the metastable 5d(3/2) and 5d(5/2) states are calculated. Recommended values are given for static polarizabilities of the 6s, 5d and 6p states and tensor polarizabilities of the 5d and 6p(3/2) states. Uncertainties of the polarizability values are estimated in all cases. The blackbody radiation shift of the 6s(1/2)-5d(5/2) transition frequency of the Lu2+ ion is calculated with the aid of the recommended scalar polarizabilities of the 6s(1/2) and 5d(5/2) states. Finally, A and B hyperfine constants are determined for states of 175Lu2+ with n <= 9. This work provides recommended values of transition matrix elements, polarizabilities and hyperfine constants of Lu2+, critically evaluated for accuracy, for benchmark tests of high-precision theoretical methodology and planning of future experiments.
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