487 research outputs found
Relativistic J-matrix method
The relativistic version of the J-matrix method for a scattering problem on
the potential vanishing faster than the Coulomb one is formulated. As in the
non-relativistic case it leads to a finite algebraic eigenvalue problem. The
derived expression for the tangent of phase shift is simply related to the
non-relativistic case formula and gives the latter as a limit case. It is due
to the fact that the used basis set satisfies the ``kinetic balance
condition''.Comment: 21 pages, RevTeX, accepted for publication in Phys. Rev.
, Nuclear quadrupole moment of 139La from relativistic electronic structure calculations of the electric field gradients in LaF, LaCl, LaBr and LaI
Relativistic coupled cluster theory is used to determine accurate electric field gradients in order to provide a theoretical value for the nuclear quadrupole moment of La139. Here we used the diatomic lanthanum monohalides LaF, LaCl, LaBr, and LaI as accurate nuclear quadrupole coupling constants are available from rotational spectroscopy by Rubinoff [J. Mol. Spectrosc. 218, 169 (2003)]. The resulting nuclear quadrupole moment for La139 (0.200±0.006 barn) is in excellent agreement with earlier work using atomic hyperfine spectroscopy [0.20 (1) barn]. © 2007 American Institute of Physics
Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the lanthanides La–Lu
Relativistic basis sets of double-zeta, triple-zeta, and quadruple-zeta quality have been optimized for the lanthanide elements La-Lu. The basis sets include SCF exponents for the occupied spinors and for the 6p shell, exponents of correlating functions for the valence shells (4f, 5d and 6s) and the outer core shells (4d, 5s and 5p), and diffuse functions, including functions for dipole polarization of the 4f shell. A finite nuclear size was used in all optimizations. The basis sets are illustrated by calculations on YbF. Prescriptions are given for constructing contracted basis sets. The basis sets are available as an internet archive and from the Dirac program web site, http://dirac. chem. sdu. dk. © 2010 The Author(s)
Scattering length of the ground state Mg+Mg collision
We have constructed the X 1SIGMAg+ potential for the collision between two
ground state Mg atoms and analyzed the effect of uncertainties in the shape of
the potential on scattering properties at ultra-cold temperatures. This
potential reproduces the experimental term values to 0.2 inverse cm and has a
scattering length of +1.4(5) nm where the error is prodominantly due to the
uncertainty in the dissociation energy and the C6 dispersion coefficient. A
positive sign of the scattering length suggests that a Bose-Einstein condensate
of ground state Mg atoms is stable.Comment: 15 pages, 3 figures, Submitted Phys. Rev.
Relativistic quantum chemistry on quantum computers
Last years witnessed a remarkable interest in application of quantum
computing for solving problems in quantum chemistry more efficiently than
classical computers allow. Very recently, even first proof-of-principle
experimental realizations have been reported. However, so far only the
non-relativistic regime (i.e. Schroedinger equation) has been explored, while
it is well known that relativistic effects can be very important in chemistry.
In this letter we present the first quantum algorithm for relativistic
computations of molecular energies. We show how to efficiently solve the
eigenproblem of the Dirac-Coulomb Hamiltonian on a quantum computer and
demonstrate the functionality of the proposed procedure by numerical
simulations of computations of the spin-orbit splitting in the SbH molecule.
Finally, we propose quantum circuits with 3 qubits and 9 or 10 CNOTs, which
implement a proof-of-principle relativistic quantum chemical calculation for
this molecule and might be suitable for an experimental realization
Coordinate-space approach to the bound-electron self-energy: Self-Energy screening calculation
The self-energy screening correction is evaluated in a model in which the
effect of the screening electron is represented as a first-order perturbation
of the self energy by an effective potential. The effective potential is the
Coulomb potential of the spherically averaged charge density of the screening
electron. We evaluate the energy shift due to a , ,
, or electron screening a , ,
, or electron, for nuclear charge Z in the range . A detailed comparison with other calculations is made.Comment: 54 pages, 10 figures, 4 table
Atomic data and electron-impact broadening effect in DO white dwarf atmospheres: Si VI
Energy levels, electric dipole transition probabilities and oscillator
strengths in five times ionized silicon have been calculated in intermediate
coupling. The present calculations were carried out with the general purpose
atomic-structure program SUPERSTRUCTURE. The relativistic corrections to the
non-relativistic Hamiltonian are taken into account through the Breit-Pauli
approximation. We have also introduced a semi-empirical correction (TEC) for
the calculation of the energy-levels. These atomic data are used to provide
semiclassical electron-, proton- and ionized helium- impact line widths and
shifts for 15 Si VI muliplet. Calculated results have been used to consider the
influence of Stark broadening for DO white dwarf atmospheric conditions.Comment: MNRAS, accepted, 14 page
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