Thermochemical Properties (D°0and IP) of the Lanthanide Monohalides

Kaledin, Leonid A.; Heaven, Michael C.; Field, Robert W.

doi:10.1006/jmsp.1998.7750

Cited by 51 publications

(70 citation statements)

References 25 publications

(41 reference statements)

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“…This assumption is based on the ionization potential, IP, of both lutetium and fluorine atoms; IP (Lu) = 5.43 eV [1] and IP (F) = 17.4 eV [27,37]. The atomic levels of Lu + are expected to be involved in the lowest lying structure of LuF.…”

Section: Resultsmentioning

confidence: 99%

Theoretical electronic investigation of the low-lying electronic states of the LuF molecule

et al. 2009

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The theoretical electronic structure of the LuF molecule is investigated, using the Complete Active-Space SelfConsistent Field CASSCF and the MultiReference Configuration Interaction MRCI methods. These methods are performed for 26 electronic states in the representation 2s+1 L (+/-) , neglecting spin-orbit effects. Spectroscopic constants including the harmonic vibrational wave number ue (cm -1 ), the relative electronic energy Te (cm -1 ) referred to the ground state and the equilibrium internuclear distance Re (Å ) are predicted for all the singlet and triplet electronic states situated below 50 000 cm -1 . Calculated potential energy curves are also reported.PACS No: 31.15.Ar Résumé : Nous avons fait une étude théorique de la structure électronique de la molécule LuF en utilisant la méthode du champ self-consistent dans un espace actif complet d'états (CASSCF) et la méthode d'interaction multi-référence entre configurations. Ces méthodes ont été utilisées pour 26 états électroniques dans la représentation 2s+1 L (+/-) (négligeant les effets spin-orbite). Nous présentons les courbes d'énergie calculées. Nous pouvons prédire les constantes spectroscopiques, incluant le nombre d'onde de vibration harmonique u e (cm -1 ), l'énergie électronique relative T e par rapport au fondamental et la distance d'équilibre internucléaire R e (Å ) et ce pour tous les états singlets et triplets situés sous les 50 000 cm -1 .[Traduit par la Rédaction]

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Section: Resultsmentioning

confidence: 99%

Theoretical electronic investigation of the low-lying electronic states of the LuF molecule

et al. 2009

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“…In all cases, states with B 1 and B 2 symmetry are degenerate. The lowest 4 B 1 and 4 B 2 states comprise a 4 state and the lowest 6 B 1 and 6 B 2 states comprise a 6 state in the C ∞v point group. Likewise, the A 1 and A 2 states correspond to + andstates, respectively, in the C ∞v point group.…”

Section: Discussionmentioning

confidence: 99%

“…Thus, both the sextet and quartet states must be considered for NdF, especially if ionic character dominates (i.e., Nd + F − ). In addition to the proximity of the 4 I state to the 6 I ground state of Nd, the first excited sextet state, 6 L, appears just 4438 cm −1 above the ground state. Spin-orbit coupling also splits this into six states with a zero-field splitting of 6079 cm −1 .…”

Section: Introductionmentioning

confidence: 96%

Low valency in lanthanides: A theoretical study of NdF and LuF

Schoendorff

Wilson

2014

The Journal of Chemical Physics

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The ground and low-lying excited state potential energy curves of neodymium monofluoride were calculated using multireference (CASSCF) and single reference (EOM-CR-CCSD(T)) methods. Optimized bond lengths were obtained and accurate bond dissociation energies were computed. The EOM-CR-CCSD(T) method was used to determine the bond dissociation energy of lutetium monofluoride, and it is shown that core correlation is required to produce bond dissociation energies in agreement with experiment.

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“…Allen et al 4 proposed assignments for these features based on the results from relativistic Hartree-Fock-Slater calculations. 9,10 The situation is less clear for the early actinides, where the spatial extent of the 5f orbitals is such that they may participate in the bonding. 2-6͒.…”

Section: Introductionmentioning

confidence: 99%

Probing the electronic structure of UO+ with high-resolution photoelectron spectroscopy

Goncharov

Kaledin

Heaven

2006

The Journal of Chemical Physics

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The pulsed field ionization-zero kinetic energy photoelectron technique has been used to observe the low-lying energy levels of UO+. Rotationally resolved spectra were recorded for the ground state and the first nine electronically excited states. Extensive vibrational progressions were characterized. Omega+ assignments were unambiguously determined from the first rotational lines identified in each vibronic band. Term energies, vibrational frequencies, and anharmonicity constants for low-lying energy levels of UO+ are reported. In addition, accurate values for the ionization energies for UO [48,643.8(2) cm(-1)] and U [49,957.6(2) cm(-1)] were determined. The pattern of low-lying electronic states for UO+ indicates that they originate from the U3+(5f3)O2- configuration, where the uranium ion-centered interactions between the 5f electrons are significantly stronger than interactions with the intramolecular electric field. The latter lifts the degeneracy of U3+ ion-core states, but the atomic angular momentum quantum numbers remain reasonably well defined.

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Thermochemical Properties (D°0and IP) of the Lanthanide Monohalides

Cited by 51 publications

References 25 publications

Theoretical electronic investigation of the low-lying electronic states of the LuF molecule

Theoretical electronic investigation of the low-lying electronic states of the LuF molecule

Low valency in lanthanides: A theoretical study of NdF and LuF

Probing the electronic structure of UO+ with high-resolution photoelectron spectroscopy

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