Laser Absorption Spectroscopy of LaF+: Ligand Field Assignment of States in the Range 0–4 eV

Kaledin, Leonid A.; Kaledin, Alexey L.

doi:10.1006/jmsp.1996.0203

Cited by 15 publications

(9 citation statements)

References 2 publications

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“…The set for (0000) gives the lowest TE for any states under consideration, including the ground state. Moreover, the vertical excitation energies using (0000) give the best agreement with experiment 17, as shown in Table II. Table II also shows the valence shell configuration from the approximate gross atomic populations (GAOPs) 12.…”

Section: Resultssupporting

confidence: 66%

Molecular spinors suitable for four‐component relativistic correlation calculations: Studies of LaF⁺ and LaF using multiconfigurational quasi‐degenerate perturbation theory

Moriyama

Tatewaki

Watanabe

et al. 2009

Int J of Quantum Chemistry

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Multiconfigurational second-order quasidegenerate perturbation theory (MCQDPT) calculations were performed for the LaF ϩ molecule, with one LaF 2ϩ and four LaF ϩ Dirac-Fock-Roothaan (DFR) spinor sets. The best spinor set was that of LaF 2ϩ , which gave the lowest total energies and also the best excitation energies for any state considered. The MCQDPT calculations with the cation and neutral molecular spinors were also performed for LaF. The MCQDPT with the cation spinors gave the lowest total energies for all states under consideration, and the calculated excitation energies compared best with experiment. We prefer the LaF ϩ spinor set to those of LaF. These calculations indicate that the DFR spinor set for the (nϪ1) electron system is adequate for treating the molecular electronic system having n electrons.

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Section: Resultssupporting

confidence: 66%

Molecular spinors suitable for four‐component relativistic correlation calculations: Studies of LaF⁺ and LaF using multiconfigurational quasi‐degenerate perturbation theory

Moriyama

Tatewaki

Watanabe

et al. 2009

Int J of Quantum Chemistry

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“…A possible route would involve a search for an optimal combination of metal and ligand that would, for example, minimize the bond length change in the low-lying (bright) X 2 Σ-A 2 Π transition, akin to a recent study of neutral molecules where metal and ligands were varied systematically. 44 Alternatively, one could also explore the heavier elements in the lanthanide and actinides series as cycling center such as LaF + , 85,86 in a hope that strong spin-orbit and scalar relativistic effects as well as potential presence of the 2 Φ states could produce a more fortunate electronic structure. FIG.…”

Section: Resultsmentioning

confidence: 99%

In search of molecular ions for optical cycling: a difficult road

Ivanov

Jagau

Zhu

et al. 2020

Phys. Chem. Chem. Phys.

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“…Experimentally, Shenyavskaya and Gurvich found the ground state of LaF + to be (6s) 1 2 ∑. Kaledin, Kaledin, and Heaven then asserted that the ground state is (5d) 1 2 Δ with Ω = 1.5, using laser adsorption spectra and ligand field theory (LFT). The excited states of this ion were studied extensively by these authors.…”

Section: Introductionmentioning

confidence: 99%

Electronic Structure of LaF⁺ and LaF from Frozen-Core Four-Component Relativistic Multiconfigurational Quasidegenerate Perturbation Theory

et al. 2008

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The electronic structure of the molecules LaF+ and LaF was studied using frozen-core four-component multiconfigurational quasidegenerate perturbation theory. To obtain proper excitation energies for LaF+, it was essential to include electronic correlations between the outermost valence electrons (4f, 5d, and 6s) and ionic core electrons composed of (4s, 4p, 4d, 5s, and 5p). The lowest-lying 16 excited states were examined for LaF+, and the lowest 30 states were examined for LaF. The excitation energies calculated for LaF+ agree with the available experimental values, as well as with values from ligand field theory. Errors are within 0.4 eV; for example, the highest observed state 2Pi is 3.77 eV above the ground state, and the present value is 4.09 eV. For LaF, agreement between the experimental and theoretical state assignments and between the experimental and calculated excitation energies was generally good, except for the electron configurations of certain states. Errors are within 0.4 eV except for a single anomaly; for example, the highest observed excited-state discussed in this work is 2.80 eV above the ground state, and the present value is 2.42 eV. We discuss the characteristics of the bonding in LaF+ and LaF.

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Laser Absorption Spectroscopy of LaF+: Ligand Field Assignment of States in the Range 0–4 eV

Cited by 15 publications

References 2 publications

Molecular spinors suitable for four‐component relativistic correlation calculations: Studies of LaF⁺ and LaF using multiconfigurational quasi‐degenerate perturbation theory

Molecular spinors suitable for four‐component relativistic correlation calculations: Studies of LaF⁺ and LaF using multiconfigurational quasi‐degenerate perturbation theory

In search of molecular ions for optical cycling: a difficult road

Electronic Structure of LaF⁺ and LaF from Frozen-Core Four-Component Relativistic Multiconfigurational Quasidegenerate Perturbation Theory

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Laser Absorption Spectroscopy of LaF+: Ligand Field Assignment of States in the Range 0–4 eV

Cited by 15 publications

References 2 publications

Molecular spinors suitable for four‐component relativistic correlation calculations: Studies of LaF+ and LaF using multiconfigurational quasi‐degenerate perturbation theory

Molecular spinors suitable for four‐component relativistic correlation calculations: Studies of LaF+ and LaF using multiconfigurational quasi‐degenerate perturbation theory

In search of molecular ions for optical cycling: a difficult road

Electronic Structure of LaF+ and LaF from Frozen-Core Four-Component Relativistic Multiconfigurational Quasidegenerate Perturbation Theory

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Product

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Molecular spinors suitable for four‐component relativistic correlation calculations: Studies of LaF⁺ and LaF using multiconfigurational quasi‐degenerate perturbation theory

Molecular spinors suitable for four‐component relativistic correlation calculations: Studies of LaF⁺ and LaF using multiconfigurational quasi‐degenerate perturbation theory

Electronic Structure of LaF⁺ and LaF from Frozen-Core Four-Component Relativistic Multiconfigurational Quasidegenerate Perturbation Theory