KαandKβx-ray emission spectra of metallic scandium

Abstract

The K␣ and K␤ spectra from metallic scandium, the first of the 3d transition elements, were measured using a high-resolution curved crystal spectrometer. The spectrometer resolution was determined employing a narrow emission line from pionic neon. The parameters of the resolution-corrected spectrum are extracted and compared to previous studies and theory. Fits to ab initio relativistic Dirac-Fock calculated spectra show that the K␣ spectrum can be accounted for using an isolated-atom model with diagram, 3d-and 3p-spectator hole transitions. The K␤ spectrum, however, cannot be fitted by such isolated-atom multiplets and may require employing nonlocalized bonding orbitals. ͓S1050-2947͑99͒04709-5͔

Experimental determination of the x-ray atomic fundamental parameters of nickel

“…It was reported that the approach of addressing only the width and asymmetry of a line, is not convenient to account for the shapes of complex spectra such as those of the 3d transition metals [45]. Anagnostopoulos et al [46] calculated the [1s3p] and [1s3d] shake probabilities in Sc and found 15 and 38 %, respectively. Moreover, Lowe et al [47] calculated the shake probability of the double electrons transition in order to elucidate the [1s3d] contribution in 3d elements.…”

Ab initiodetermination of satellite intensities in transition-metal photoemission spectroscopy using a multiconfiguration framework

“…In practice, however, it is useful to assign probabilities to a set of quantum numbers, as calculation of satellite energies generally proceeds by assuming the shake-off electron can be localized to a particular subshell [34][35][36][37]. To this end, we adopt the following procedure for assigning shake-off probabilities to subshells:…”

“…In generating the CSF basis, single and double excitations were allowed from the 3p, 3d, and 4s subshells to virtual orbitals up to the n = 5 060501-2 1. (Color online) Current theoretical probability of shake-off from 3d subshell (solid line) compared to prior theory (dotted line) [22], (dashed line) [24], and experimental results (points). Symbols [38], [28], [35], • [39], [36], [37], [34], and x [28] denote probability of shake-off from 3d subshell following 1s ionization. Two types of experimental results are presented: Multiconfiguration fits (solid points) use atomic calculations to deconvolve the raw experimental spectrum, while phenomenological fits (hollow points) use a series of arbitrary Lorentzians.…”

“…The most accurate means of deconvolving the experimental spectrum is to fit the results of a self-consistent atomic structure calculation to them. To date this has only been accomplished for scandium [35], titanium [36], copper [37], and zinc [28]. An approximation to this method is to simply fit a series of Lorentzians and assume that the largest Lorentzian on the low-energy side of the main peak is representative of the 3d spectator.…”

X-ray spectroscopy of light hadronic atoms

“…Placing the X-ray source at about the focal position R · sin B with the reflection centered on the target yields S S ≈ 0.3 mm·50 mm (25 mm) 2 π ≈ 10 −2 for a source diameter of 5 cm. Exotic atom X-ray transitions from the intermediate part of the atomic cascade, e. g.,pHe(5 − 4) andpNe(13 − 12) [15] or π Ne(6 − 5) [19], have been used for the determination of the response function. For ultimate crystal performance studies, however, count rates available from exotic atoms are not sufficient.…”