2016
DOI: 10.1103/physreva.93.042503
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Autoionizing states of atomic boron

Abstract: We present a B-spline K-matrix method for three-active-electron atoms in the presence of a polarizable core, with which it is possible to compute multichannel single-ionization scattering states with good accuracy. We illustrate the capabilities of the method by computing the parameters of several autoionizing states of the boron atom, with

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Cited by 10 publications
(3 citation statements)
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“…In the present work, the single-ionization scattering states of helium below the double ionization threshold are computed using the B-spline K-matrix method [61,62]. The K-matrix method is an L 2 realization of a configurationinteraction calculation in the continuum that has been successfully applied to a number of problems in atomic and molecular physics [42,53,[63][64][65][66][67][68][69][70]. This method will be briefly summarized below in the case of helium, for scattering states with total symmetry Γ, which we will not explicitly indicate, for brevity.…”
Section: Theorymentioning
confidence: 99%
“…In the present work, the single-ionization scattering states of helium below the double ionization threshold are computed using the B-spline K-matrix method [61,62]. The K-matrix method is an L 2 realization of a configurationinteraction calculation in the continuum that has been successfully applied to a number of problems in atomic and molecular physics [42,53,[63][64][65][66][67][68][69][70]. This method will be briefly summarized below in the case of helium, for scattering states with total symmetry Γ, which we will not explicitly indicate, for brevity.…”
Section: Theorymentioning
confidence: 99%
“…The resulting MCHF localized active orbitals are used to form a basis of localized configurations for the neutral system (localized channel). A finite set of ionic states are augmented by a set of diffuse spherical orbitals, complementary to the MCHF active orbitals, given by products of spherical harmonics and radial B-splines (partial-wave channels) [31]. The set of partial-wave channels together with the localized channel form a so-called close-coupling configuration space that is able to accurately reproduce the asymptotic multi-channel character as well as the short-range correlated character of bound states, Rydberg states, and the resonant electronic continuum, within a given quantization box, which in the present work has a radius R box = 500 Bohr-radii.…”
Section: Theoretical Methodsmentioning
confidence: 99%
“…The ionic states of the atom are determined, within the electrostatic approximation, by optimizing the energy of the 3s −1 and 3p −1 states with a Multi-Configuration Hartree-Fock calculation, performed with the ATSP2K atomic-structure package [34]. The full atomic wavefunction is expressed in a close-coupling basis obtained by augmenting the ionic states with a set of radial B-spline and spherical harmonics for the residual electron [35]. To compute the state of the atom Ψ(t) in the presence of the external fields, we solve the timedependent Schroedinger equation (TDSE) in the close coupling basis, with a unitary split-exponential propagator and within the dipole approximation in velocity gauge.…”
mentioning
confidence: 99%