Theoretical study of the bonding of the first- and second-row transition-metal positive ions to methylene

Journal Article · Thu Aug 20 04:00:00 EDT 1992 · Journal of Physical Chemistry

DOI:https://doi.org/10.1021/j100196a022· OSTI ID:281151

Bauschlicher, Jr, C W; Partridge, H; Sheehy, J A; Langhoff, S R; Rosi, M ^[1]

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1. NASA Ames Research Center, Moffett Field, CA (United States)

The geometries of the molecules formed by the interaction o the first- and second-row transition-metal cations with methylene are optimized at the modified coupled-pair functional (MCPF) level of theory using large Gaussian basis sets, and their dissociation energies are computed employing both the MCPF and internally contracted averaged coupled-pair function (ICACPF) methods. The computed binding energies are generally in good agreement with the available experimental results, although the calculations indicate that the experimental values for ScCH{sub 2}{sup +}, TiCH{sub 2}{sup +}, and NbCH{sub 2}{sup +} are probably too large. The nature of the bonding in each case and trends in the bonding patterns across the transition-metal rows are discussed. 35 refs., 1 fig., 2 tabs.

• Sponsoring Organization: USDOE
• OSTI ID: 281151
• Journal Information: Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 17 Vol. 96; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
CHEMICAL BONDS
ELECTRONIC STRUCTURE
MATHEMATICAL MODELS
METHYLENE RADICALS
MOLECULAR STRUCTURE
TRANSITION ELEMENTS