Electronic structure of NdO via slow photoelectron velocity-map imaging spectroscopy of NdO¯

Babin, Mark; DeWitt, Martin; DeVine, Jessalyn A.; McDonald, D.S.; {a}rd, S.W. $ O$deg; Shuman, Nicholas S.; Viggiano, Albert A.; Cheng, Liang; Neumark, Daniel M.

doi:10.26434/chemrxiv-2021-mkt6v

Cited by 3 publications

(6 citation statements)

References 42 publications

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“…Therefore, it is necessary to use complex-valued wave functions in order to perform single-reference coupled-cluster calculations for such open-shell electronic states even for the scalar-relativistic calculations. This has been demonstrated in a recent study of NdO and NdO + , 75 which are valence isoelectronic to UO and UO + , respectively. In principle, an additivity scheme can be designed combining scalar-relativistic coupled-cluster calculations using complex-valued wave functions with spin−orbit corrections.…”

Section: Targeted Thermochemical Parameters Andmentioning

confidence: 52%

Route to Chemical Accuracy for Computational Uranium Thermochemistry

Zhang

Cheng

2022

J. Chem. Theory Comput.

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Benchmark spinor-based relativistic coupled-cluster calculations for the ionization energies of the uranium atom, the uranium monoxide molecule (UO), and the uranium dioxide molecule (UO 2 ) and for the bond dissociation energies of UO and UO 2 are reported. The accuracy of these calculations in the treatments of relativistic, electroncorrelation, and basis-set effects is analyzed. The intrinsic convergence of the computed results and the favorable comparison with the experimental values demonstrate the unique applicability of the spinor representation of quantum-chemical methods to open-shell uranium-containing atomic and molecular species with uranium oxidation states ranging from U(0) to U(V).

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Section: Targeted Thermochemical Parameters Andmentioning

confidence: 52%

Route to Chemical Accuracy for Computational Uranium Thermochemistry

Zhang

Cheng

2022

J. Chem. Theory Comput.

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“…The absolute uncertainties are 0.1 cm −1 . In their SEVI study, Babin et al 16 found 10 bands of NdO with internal energies above 10,000 cm −1 that could be correlated with transitions observed by means of optical spectroscopy. None of these assigned upper states were more than 16,800 cm −1 above the NdO X(1)4 v″ =0 level.…”

Section: The Journal Ofmentioning

confidence: 80%

“…Kaledin 27 further developed the LFT model, calculating the term energies and leading electronic configurations of NdO states up to 3 eV. Ab initio calculations for the low energy excited states (<1 eV) have been reported by Krauss and Stevens, 28 Allouche et al, 29 and Babin et al 16…”

Section: ■ Introductionmentioning

confidence: 99%

“…This resulted in visible-range fluorescence that was described as being pink for Sm and green for Nd. 1,16 Time-resolved spectra for the Sm release showed blue-region Sm atomic fluorescence immediately after release, with SmO bands developing in the red spectral range at longer times. 2,3 It appears that there were no spectral features that could be assigned to SmO + .…”

Section: ■ Introductionmentioning

confidence: 99%

“…Finally, magnetic g-factors and electric dipole moments for the ground X(1)4 and [16.7]3 state have been determined through Stark and Zeeman splitting measurements. 24 Babin et al 16 used SEVI anion photoelectron spectroscopy to record vibronically resolved data for NdO. Transitions to vibrational states v″ = 0−2 of the X(1)4, (1)5, and (2)4 electronic states of NdO were observed at low detachment energies.…”

Section: ■ Introductionmentioning

confidence: 99%

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Electronic Spectroscopy of Jet-Cooled NdO

Schmitz

Rodriguez

2023

J. Phys. Chem. A

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Chemi-ionization reactions of the type M + O → MO+ + e – (M = Nd or Sm) are currently being investigated as a method to artificially increase the electron density in the ionosphere for control of micro- and radio wave propagation. Experiments involving the release of atomic Nd into the upper atmosphere have resulted in the production of a cloud that, on excitation by solar radiation, emits green light. It has been assumed that NdO was the carrier of this emission, but the existing spectroscopic data needed for this attribution is lacking. While the electronic spectrum of NdO has been well-characterized at wavelengths greater than 590 nm, relatively little spectroscopic data exist for emission wavelengths in the blue-green spectral range. In this study, spectra for jet-cooled NdO were recorded over the range 15,500–21,000 cm–1. Rotationally resolved laser induced fluorescence and vibronically resolved dispersed laser-induced fluorescence spectra were recorded, and nine new electronically excited states were identified. The data indicate that the electronic spectrum of NdO has relatively few allowed transitions in the green spectral range, casting doubt on the assignment of the Nd high-altitude release cloud green emission to NdO.

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Electronic Structure of Heteronuclear Cerium-Platinum Clusters

et al. 2023

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Beyond the now well-known strong catalyst-support interactions reported for ceria-supported platinum catalysts, intermetallic Ce-Pt compounds exhibit fascinating properties such as heavy fermion behavior and magnetic instability. Small heterometallic Ce-Pt clusters, which can provide insights into the local features that govern bulk phenomena, have been less explored. Herein, the anion photoelectron spectra of three small mixed Ce-Pt clusters, Ce2OPt–, Ce2Pt–, and Ce3Pt–, are presented and interpreted with supporting density functional theory calculations. The calculations, which are readily reconciled with the experimental spectra, suggest the presence of numerous close-lying spin states, including states in which the Ce 4f electrons are ferromagnetically coupled or antiferromagnetically coupled. The Pt center is consistently in a nominal −2 charge state in all cluster neutrals and anions, giving the Ce-Pt bond ionic character. Ce-Pt bonds are stronger than Ce-Ce bonds, and the O atom in Ce2OPt– coordinates only with the Ce centers. The energy of the singly occupied Ce-local 4f orbitals relative to the Pt-local orbitals changes with cluster composition. Discussion of the results includes potential implications for Ce-rich intermetallic materials.

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Electronic structure of NdO via slow photoelectron velocity-map imaging spectroscopy of NdO¯

Cited by 3 publications

References 42 publications

Route to Chemical Accuracy for Computational Uranium Thermochemistry

Route to Chemical Accuracy for Computational Uranium Thermochemistry

Electronic Spectroscopy of Jet-Cooled NdO

Electronic Structure of Heteronuclear Cerium-Platinum Clusters

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