The Electronic Structure of the Lanthanide Monohalides: A Ligand Field Approach

Kaledin, Alexey L.; Field, Robert W.; Kaledin, Leonid A.

doi:10.1006/jmsp.1996.0209

Cited by 58 publications

(73 citation statements)

References 20 publications

(26 reference statements)

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“…The results of the investigation of the HoCl A-X transition [1] supported the assignment of the ground state to the Ho þ (4f 10 6s 2 )Cl À superconfiguration as predicted by ligand field theory calculations [6,7]. The value of X ¼ 8 is also consistent with the 4f 10 6s 2 configurational assignment.…”

Section: Introductionsupporting

confidence: 65%

“…As first lines were not observed and the intensity distribution in the dispersed fluorescence was inconclusive, the above X assignment must remain tentative. No X value has been assigned to the lower state of the second transition because, as explained below, only one X ¼ 8 state is predicted in this region [6]. The two lower states are only separated by 6 cm À1 and are obviously perturbed.…”

Section: Excitation From Low Lying Electronic Statesmentioning

confidence: 99%

“…The ligand field theory [5,6] predicts that electronic states from the two lowest lying Ho þ configurations, f 10 s 2 and f 11 s, will have X ¼ 8 or lower. Because of its X value of 8, fluorescence from the B state is able to access low lying electronic states with X ¼ 7 and 8, while that from the A and C states can only access states with X ¼ 8.…”

Section: Low Lying Electronic Statesmentioning

confidence: 99%

“…This followed previous studies of the equivalent transition in HoF [2,3]. These experiments are all part of an ongoing study of the spectroscopy of lanthanide containing molecules, which in the past has included not only surveys of the lanthanide halides but also experimental investigations of the lanthanide oxides [4,5] as well as theoretical surveys [6,7] based upon a ligand field theory approach.…”

Section: Introductionmentioning

confidence: 98%

See 3 more Smart Citations

Laser spectroscopy of the B[17.7]8–X8 and C[19.3]9–X8 transitions of holmium monochloride

Dick

Linton

2004

Journal of Molecular Spectroscopy

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Section: Introductionsupporting

confidence: 65%

Section: Excitation From Low Lying Electronic Statesmentioning

confidence: 99%

Section: Low Lying Electronic Statesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 98%

See 2 more Smart Citations

Laser spectroscopy of the B[17.7]8–X8 and C[19.3]9–X8 transitions of holmium monochloride

Dick

Linton

2004

Journal of Molecular Spectroscopy

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“…These experiments are all part of a study of the ytterbium halides with the aim of understanding in greater detail the electronic structure and bonding properties of molecules with both open and closed f shells. In parallel with the experimental studies, there have also been several theoretical investigations into the properties of the electronic states of ytterbium halides (6)(7)(8)(9).…”

Section: Introductionmentioning

confidence: 99%

High-Resolution Laser Spectroscopy of YbCl: The B2Σ+–X2Σ+ Transition

Linton¹,

Adam²

2001

Journal of Molecular Spectroscopy

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High-resolution laser excitation spectra have been obtained for the 0-0, 1-1, and 0-1 bands of the B(2)Sigma(+)-X(2)Sigma(+) transition of YbCl and a rotational analysis has been performed on the (174)Yb(35)Cl and (172)Yb(35)Cl isotopomers. Comparison of the spin-rotation constant, gamma, for the B(2)Sigma(+) state with the lambda-doubling constant of the A(2)Pi(1/2) state (1) shows that the two excited states form a unique perturber pair arising from the 6psigma and 6ppi orbitals centered on the Yb(+) ion. The principal results for the B(2)Sigma(+) state are B(e)=0.097552(5) cm(-1), R(e)=2.43623(6) Å, gamma(e)=-2.1655(6)x10(-4) cm(-1), and DeltaG(1/2)=313.111(2) cm(-1). Copyright 2001 Academic Press.

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Bond Energies of UO⁺ and UC⁺: Guided Ion Beam and Quantum Chemical Studies of the Reactions of Uranium Cation with O₂ and CO

Zhang

Hunt

Kim

et al. 2023

Israel Journal of Chemistry

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Guided ion beam tandem mass spectrometry was used to examine the kinetic energy dependent reactions of U+ with O2 and CO. In the reaction of U+ with O2, the UO+ product is formed in a barrierless and exothermic process with a reaction efficiency at low energies of k/kcol=1.1±0.2, but increases at higher collision energies. Formation of both UO+ and UC+ in the reaction of U+ with CO is endothermic. 0 K bond dissociation energies (BDEs) of D0(U+‐O)=7.88±0.09 eV and D0(U+‐C)=4.03±0.13 eV were determined by analyzing the kinetic energy dependent cross sections in the latter endothermic reactions. These values are within experimental uncertainty of previously reported experimental values. Additionally, the electronic states of UO+ and UC+ and the potential energy surfaces for the reactions were explored by quantum chemical calculations. The former include a full Feller‐Peterson‐Dixon composite approach with correlation contributions up to CCSDT(Q) for UO and UO+, yielding D0(U‐O)=7.82 eV and D0(U+‐O)=7.99 eV, as well as more approximate CCSD(T) calculations where a semi‐empirical model was used to estimate spin‐orbit energy contributions, which are generally found to improve the agreement with experiment. Both experimental BDEs are observed to be close to those of their transition metal congeners, ScL+, YL+, and GdL+ (L=O and C).

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The Electronic Structure of the Lanthanide Monohalides: A Ligand Field Approach

Cited by 58 publications

References 20 publications

Laser spectroscopy of the B[17.7]8–X8 and C[19.3]9–X8 transitions of holmium monochloride

Laser spectroscopy of the B[17.7]8–X8 and C[19.3]9–X8 transitions of holmium monochloride

High-Resolution Laser Spectroscopy of YbCl: The B2Σ+–X2Σ+ Transition

Bond Energies of UO⁺ and UC⁺: Guided Ion Beam and Quantum Chemical Studies of the Reactions of Uranium Cation with O₂ and CO

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The Electronic Structure of the Lanthanide Monohalides: A Ligand Field Approach

Cited by 58 publications

References 20 publications

Laser spectroscopy of the B[17.7]8–X8 and C[19.3]9–X8 transitions of holmium monochloride

Laser spectroscopy of the B[17.7]8–X8 and C[19.3]9–X8 transitions of holmium monochloride

High-Resolution Laser Spectroscopy of YbCl: The B2Σ+–X2Σ+ Transition

Bond Energies of UO+ and UC+: Guided Ion Beam and Quantum Chemical Studies of the Reactions of Uranium Cation with O2 and CO

Contact Info

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Bond Energies of UO⁺ and UC⁺: Guided Ion Beam and Quantum Chemical Studies of the Reactions of Uranium Cation with O₂ and CO