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The ion-pair character of the B[formula omitted] state of CuAg.

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Title: The ion-pair character of the B[formula omitted] state of CuAg.
Authors: Zhang, Qiang1 (AUTHOR), Jin, Jiaye1 (AUTHOR), Bornhauser, Peter1 (AUTHOR), Knopp, Gregor1 (AUTHOR), Radi, Peter P.1 (AUTHOR) peter.radi@psi.ch
Source: Journal of Molecular Spectroscopy. Jul2020, Vol. 372, pN.PAG-N.PAG. 1p.
Subjects: Molecular spectroscopy, Laser-induced fluorescence, Molecular beams, Isotopologues, Fluorescence spectroscopy, Metal-metal bonds, Four-wave mixing
Abstract: • Rotationally resolved spectroscopy of CuAg in a molecular beam by four-wave mixing and fluorescence measurements. • Determination of accurate molecular constants of the B state for four isotopologues. • Identification of the B state as an Ω = 0+ ion-pair state. • Contribution of charge-transfer states to the bond of coinage metal dimers. In order to obtain fundamental insight into the bonding properties of transition metals, the ( v ′ ,0) B-X transitions ( v ′ = 0 - 2) of the heteronuclear CuAg dimer are re-investigated by applying non-linear four-wave mixing and laser-induced fluorescence spectroscopy. The CuAg molecules in a molecular beam are produced by laser ablation of a Cu/Ag alloy target. Rotationally resolved spectra of the B-X transition are recorded. The measurements yield accurate molecular constants for four isotopologues and an equilibrium distance r e = 2.4577 ± 0.0003 Å for the B state. In particular, the B state is identified as an Ω = 0 + ion-pair state. The results corroborate the important contribution of the charge-transfer state to the metal–metal bond. The results are in good agreement with the recent calculations at the MRCI level of theory (Alizadeh et al., 2014). [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
Description
Abstract:• Rotationally resolved spectroscopy of CuAg in a molecular beam by four-wave mixing and fluorescence measurements. • Determination of accurate molecular constants of the B state for four isotopologues. • Identification of the B state as an Ω = 0+ ion-pair state. • Contribution of charge-transfer states to the bond of coinage metal dimers. In order to obtain fundamental insight into the bonding properties of transition metals, the ( v ′ ,0) B-X transitions ( v ′ = 0 - 2) of the heteronuclear CuAg dimer are re-investigated by applying non-linear four-wave mixing and laser-induced fluorescence spectroscopy. The CuAg molecules in a molecular beam are produced by laser ablation of a Cu/Ag alloy target. Rotationally resolved spectra of the B-X transition are recorded. The measurements yield accurate molecular constants for four isotopologues and an equilibrium distance r e = 2.4577 ± 0.0003 Å for the B state. In particular, the B state is identified as an Ω = 0 + ion-pair state. The results corroborate the important contribution of the charge-transfer state to the metal–metal bond. The results are in good agreement with the recent calculations at the MRCI level of theory (Alizadeh et al., 2014). [ABSTRACT FROM AUTHOR]
ISSN:00222852
DOI:10.1016/j.jms.2020.111326