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• W2498755002 startingPage "104" @default.
• W2498755002 abstract "Abstract The physical properties of gas phase metal monoacetylide (MCCH, where M = Sc–Zn) molecules have been evaluated with coupled cluster theory and multireference configuration interaction. Metal monoacetylides are isovalent to well‐studied metal monocyanides (MCN) and metal monoisocyanides (MNC), which suggests the MCCH series will have similar electronic structure. Some of the MCCH molecules, such as ScCCH, FeCCH, and CoCCH share a trait with their isoelectronic MCN/MNC counterparts: profound multireference character and low‐lying excited electronic states. Also like the MCN/MNC molecules, the MCCH species have rather large ligand dissociation energies. Due to the prevalence of C n H polyyne molecules discovered in the interstellar medium, members of the MCCH series likely exist as relevant astrochemicals and could be involved in prebiotic reactions." @default.
• W2498755002 created "2016-08-23" @default.
• W2498755002 creator A5035465225 @default.
• W2498755002 creator A5078787564 @default.
• W2498755002 date "2016-07-19" @default.
• W2498755002 modified "2023-10-18" @default.
• W2498755002 title "Gas phase electronic structure of the 3d metal monoacetylides (MCCH, M = Sc .. Zn)" @default.
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• W2498755002 doi "https://doi.org/10.1002/qua.25206" @default.
• W2498755002 hasPublicationYear "2016" @default.
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