Ab InitioElectric Dipolefvalues for Fe II (3d64s + 3d7)J= 9/2 → 3d64pJ= 9/2 Transitions

Beck, Donald R.

doi:10.1238/physica.regular.071a00447

Cited by 16 publications

(58 citation statements)

References 29 publications

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“…Details of it can be found elsewhere [21]. Briefly, the RCI calculation begins by generating the one-electron basis set for orbitals occupied in the refer- a These peaks are weak peaks observed in [17] that were not previously analyzed (see Fig.…”

Section: A Many-electron Wave Functionmentioning

confidence: 99%

“…The df dE term is evaluated using a modified version [27] of our code for bound states [21,28], the core of which is to compute the transition matrix element. This modified version has been used to successfully reproduce the experimental photoelectron spectrum of Ce − [14].…”

Section: B Photodetachment Cross Sectionmentioning

confidence: 99%

“…(5) into (7) to calculate the transition matrix elements, the electric-dipole matrix element of the resonance state is extracted from the bound state code [21,28]. The modification to this matrix element due to the admixture of the continuum states was neglected in [30] but has been explicitly included here.…”

Section: B Photodetachment Cross Sectionmentioning

confidence: 99%

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Experimental and theoretical study of bound and quasibound states ofCe−

Walter

Gibson

et al. 2011

Phys. Rev. A

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The negative ion of cerium is investigated experimentally with tunable infrared laser photodetachment spectroscopy and theoretically with relativistic configuration interaction in the continuum formalism. The relative cross section for neutral atom production is measured with a crossed ionbeam-laser-beam apparatus over the photon energy range 0.54 -0.75 eV. A rich resonance spectrum is revealed near threshold, with at least twelve peaks observed due to transitions from bound states of Ce − to either bound or quasi-bound excited states of the negative ion. Theoretical calculations of the photodetachment cross sections enable identification of the transitions responsible for the measured peaks. Two of the peaks are due to electric-dipole-allowed bound-bound transitions in Ce − , making cerium only the second atomic negative ion that has been demonstrated to support multiple bound states of opposite parity. In addition, combining the experimental data with the theoretical analysis determines the electron affinity of cerium to be 0.628(10) eV and the fine structure splitting of the ground state of Ce − ( 4 H 7/2 -4 H 9/2 ) to be 0.09775(4) eV.

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Section: A Many-electron Wave Functionmentioning

confidence: 99%

Section: B Photodetachment Cross Sectionmentioning

confidence: 99%

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Experimental and theoretical study of bound and quasibound states ofCe−

Walter

Gibson

et al. 2011

Phys. Rev. A

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“…The unknowns in Φ 1 are of two types: (1) the virtual radial functions, e.g. vp, vf which as usual [7] we represent as Relativistic Screened Hydrogen (RSH) functions with adjustable effective charges (Z * ) and the coefficients (b) multiplying the configurational functions in which Φ 1 is expanded. Operationally, estimates for Z * are made, and the resulting linear equations for the b's (eqn.…”

Section: Variational Methodsmentioning

confidence: 99%

“…Two points need to be made about this accuracy (1000 cm −1 ): (1) It is still a challenge to obtain this for some of the transition metals, and more importantly, (2) that for many properties, such as f -values, the important figure of merit is the average error in the position of adjacent energy levels [7], which usually is more accurately determined.…”

Section: Calculation Of Excitation Energies For Lanthanides and Actinmentioning

confidence: 99%

Improved RCI techniques for atomic 4fⁿexcitation energies and polarizabilities

Beck¹,

Pan²

2010

J. Phys. B: At. Mol. Opt. Phys.

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Abstract. We propose an efficient method by which previously computationally expensive, but moderately important, pair correlation effects can be incorporated into f n excitation energies. Application is to Gd IV. Secondly, we extend two methods of obtaining static and tensor dipole polarizabilities and apply them to the Ni II ground state. The first uses the sum over f -values approach, and the second is variational. Calculation of Excitation Energies for Lanthanides and ActinidesOur long term computational interest has been to develop (when necessary) and apply the relativistic configuration interaction (RCI) method to predict properties of complicated atoms and ions -specifically, for transition metals, lanthanides and actinides.Triply ionized lanthanide and actinide ions appear as impurities in condensed matter systems where they can serve as centers of lasing activity [1], play a role in MRI medicine as endohedral metallofullerenes (e.g. Gd 3 N-C 80 ) [2], appear as important constituents of high temperature super-conductors, etc. There also has been interest in the free Gd IV ion as a possible means of detecting an electron electric dipole moment [3].Experimentally, only a few of the low lying excitation energies within the f n configuration are generally known [4,5] from measurements made in the condensed phase. Dipole transition energies f n -f n−1 d are generally not known experimentally, as the d levels in the solid are not very well localized [5]. It also may be noted that most prevalent charge state of the lanthanide/actinide ion in the solid is 3 + [5]. Computationally, these excitation energies are also difficult to obtain [6]. The calculations require the use of a relativistic Hamiltonian (Dirac-Breit) and a correlated wavefunction having at least a first order form, i.e. one that includes all the differentially important single and double subshell excitations from a set of reference functions. At present, a reasonable ab initio accuracy goal for excitations within f n would be to position all levels to ∼1000 cm −1 relative to the ground state. Our recent Gd IV [6] achieved 1257 cm −1 , and we improve this to 838 cm −1 here, accompanied by a drop in calculation time of 67%.

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Relativistic Configuration Interaction Calculations for Lanthanide and Actinide Anions

Beck

O’Malley

Pan

2015

Computational Methods in Lanthanide and Actinide Chemistry

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Ab InitioElectric Dipolefvalues for Fe II (3d⁶4s + 3d⁷)J= 9/2 → 3d⁶4pJ= 9/2 Transitions

Abstract: o levels are so nearly degenerate that it was necessary to introduce a semiempirical correction to produce the proper level ordering. Landé g values are calculated for all levels, and a more efficient way of adding magnetic Breit effects to the energy matrix is given.

Cited by 16 publications

References 29 publications

Experimental and theoretical study of bound and quasibound states ofCe−

Experimental and theoretical study of bound and quasibound states ofCe−

Improved RCI techniques for atomic 4fⁿexcitation energies and polarizabilities

Relativistic Configuration Interaction Calculations for Lanthanide and Actinide Anions

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Ab InitioElectric Dipolefvalues for Fe II (3d64s + 3d7)J= 9/2 → 3d64pJ= 9/2 Transitions

Abstract: o levels are so nearly degenerate that it was necessary to introduce a semiempirical correction to produce the proper level ordering. Landé g values are calculated for all levels, and a more efficient way of adding magnetic Breit effects to the energy matrix is given.

Cited by 16 publications

References 29 publications

Experimental and theoretical study of bound and quasibound states ofCe−

Experimental and theoretical study of bound and quasibound states ofCe−

Improved RCI techniques for atomic 4fnexcitation energies and polarizabilities

Relativistic Configuration Interaction Calculations for Lanthanide and Actinide Anions

Contact Info

Product

Resources

About

Ab InitioElectric Dipolefvalues for Fe II (3d⁶4s + 3d⁷)J= 9/2 → 3d⁶4pJ= 9/2 Transitions

Improved RCI techniques for atomic 4fⁿexcitation energies and polarizabilities