Approximate theoretical model for the five electronic states (Ω=5/2, 3/2, 3/2, 1/2, 1/2) arising from the ground 3d9 configuration in nickel halide molecules and for rotational levels of the two Ω=1/2 states in that manifold

Hougen, Jon T.

doi:10.1016/j.jms.2011.01.007

Cited by 12 publications

(2 citation statements)

References 46 publications

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“…[1][2][3][4][5][6][7][8][9][10][11][12][13][14][15] NiX has an unpaired electron, which results in three low-lying electronic states, 2 + , 2 i , and 2 i , below 4000 cm −1 . For the compound with the most electronegative fluorine, the electronic ground state is 2 3/2 .…”

Section: Introductionmentioning

confidence: 99%

Microwave spectroscopy of platinum monofluoride and platinum monochloride in the X 2Π3/2 states

Ohteki

Kurahara²,

Okabayashi³

et al. 2012

The Journal of Chemical Physics

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Platinum monofluoride (PtF) and platinum monochloride (PtCl) were detected in the gas phase using a source-modulated microwave spectrometer. The PtF and PtCl radicals were generated in a free space cell using the sputtering reaction from a platinum sheet placed on the inner surface of a stainless steel cathode through a dc glow discharge plasma of CF(4) and Cl(2), respectively, diluted with Ar. Rotational transitions were measured in the region between 150 and 313 GHz. Rotational, centrifugal distortion, and several fine- and hyperfine-structure constants were determined by a least-squares analysis. The observed fine-structure spectral patterns indicate that both PtF and PtCl radicals have the (2)Π(3/2) electronic ground states, while the related cyanide PtCN and hydride PtH radicals have the (2)Δ(5/2) electronic ground states.

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Section: Introductionmentioning

confidence: 99%

Microwave spectroscopy of platinum monofluoride and platinum monochloride in the X 2Π3/2 states

Ohteki

Kurahara²,

Okabayashi³

et al. 2012

The Journal of Chemical Physics

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“…We note that charge-separation (charge-transfer) considerations can be used to account for the spin-orbit splitting of other systems, such as Ni + X − (X = F, Cl, Br, I), to cite a recent example. 65…”

Section: Discussionmentioning

confidence: 99%

Photoelectron spectroscopic study of the E ⊗ e Jahn-Teller effect in the presence of a tunable spin-orbit interaction. III. Two-state excitonic model accounting for observed trends in the $\tilde{\rm X}^{\,2}{\rm {E}}$X̃2E ground state of $\rm {CH}_3\rm {X}^+\,(\rm {X}=\rm {F,\,Cl,\,Br,\,I})$ CH 3X+(X=F, Cl , Br ,I) and $\rm {CH}_3\rm {Y}\,(\rm {Y}=\rm {O,\,S})$ CH 3Y(Y=O,S)

Grütter

Qian

Merkt

2012

The Journal of Chemical Physics

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Open-shell molecules in doubly degenerate 2E electronic states are subject to the E ⊗ e Jahn-Teller effect and spin-orbit interactions. The rotational structure of the ground vibrational level of the \documentclass[12pt]{minimal}\begin{document}$\tilde{\rm X}^+$\end{document}X̃+ 2E ground state of CH3F+ has been observed by high-resolution photoelectron spectroscopy. In contrast to what is observed in other members of the isoelectronic families \documentclass[12pt]{minimal}\begin{document}$\rm {CH}_3\rm {X}^+\,(\rm {X}=\rm {Cl,\,Br,\,I})$\end{document} CH 3X+(X= Cl , Br ,I) and \documentclass[12pt]{minimal}\begin{document}$\rm {CH}_3\rm {Y}\,(\rm {Y}=\rm {O,\,S})$\end{document} CH 3Y(Y=O,S), the spin-orbit interaction does not lead to a splitting of the ground state of CH3F+. Observed trends in the spectra of the \documentclass[12pt]{minimal}\begin{document}$\tilde{\rm X}$\end{document}X̃ 2E ground states of these molecules are summarized. Whereas certain trends, such as the reduction of the observable effects of the Jahn-Teller interactions and the increase of the spin-orbit splitting with increasing nuclear charge of X and Y are easily understood, other trends are more difficult to explain, such as the much reduced spin-orbit splitting in \documentclass[12pt]{minimal}\begin{document}$\rm {CH}_3\rm {F}^+$\end{document} CH 3F+ compared to \documentclass[12pt]{minimal}\begin{document}$\rm {CH}_3\rm {O}$\end{document} CH 3O. A simple two-state excitonic model is used to account for the trends observed within the series of the methyl-halide radical cations and also the similarities and differences between \documentclass[12pt]{minimal}\begin{document}$\rm {CH}_3\rm {F}^+$\end{document} CH 3F+ and the isoelectronic \documentclass[12pt]{minimal}\begin{document}$\rm {CH}_3\rm {O}$\end{document} CH 3O radical. Within this model, the electron hole in the 2E ground states of \documentclass[12pt]{minimal}\begin{document}$\rm {CH}_3\rm {X}^+$\end{document} CH 3X+ and \documentclass[12pt]{minimal}\begin{document}$\rm {CH}_3\rm {Y}$\end{document} CH 3Y is described in terms of contributions from the halogenic (or chalcogenic) px, y orbitals and the pyramidal-methylic (e) orbitals. This model enables a global, semi-quantitative description of the combined effects of the Jahn-Teller and spin-orbit interactions in these molecules and also a simple interpretation of the spin-orbit-coupling reduction factor ζe.

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Reanalysis of the [12.3]2Σ−X2Π3/2, [12.3]2Σ−X2Π1/2, and [12.3]2Σ−B2Σ+ electronic transitions of nickel monochloride, NiCl

Dahms

Womack

O’Brien

et al. 2013

Journal of Molecular Spectroscopy

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Approximate theoretical model for the five electronic states (Ω=5/2, 3/2, 3/2, 1/2, 1/2) arising from the ground 3d9 configuration in nickel halide molecules and for rotational levels of the two Ω=1/2 states in that manifold

Cited by 12 publications

References 46 publications

Microwave spectroscopy of platinum monofluoride and platinum monochloride in the X 2Π3/2 states

Microwave spectroscopy of platinum monofluoride and platinum monochloride in the X 2Π3/2 states

Reanalysis of the [12.3]2Σ−X2Π3/2, [12.3]2Σ−X2Π1/2, and [12.3]2Σ−B2Σ+ electronic transitions of nickel monochloride, NiCl

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