Electronic and Geometric Structures of +ScSe and +ScSeH

The [sup +]ScSe and [sup +]ScSeh molecules were investigated by determining the multiconfiguration self-consistent field (MCSCF) and configuration interaction (MCSCF + 1 + 2) wave functions for the [sup 1][Sigma][sup +], [sup 3][Delta] and [sup 3][Sigma][sup +] states of [sup +]ScSe and the [sup 2][...

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Veröffentlicht in:Journal of physical chemistry (1952) 1994-06, Vol.98 (26), p.6474-6480
Hauptverfasser: Tilson, J. L, Harrison, J. F
Format: Artikel
Sprache:eng
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Zusammenfassung:The [sup +]ScSe and [sup +]ScSeh molecules were investigated by determining the multiconfiguration self-consistent field (MCSCF) and configuration interaction (MCSCF + 1 + 2) wave functions for the [sup 1][Sigma][sup +], [sup 3][Delta] and [sup 3][Sigma][sup +] states of [sup +]ScSe and the [sup 2][Delta] and [sup 2][Sigma][sup +] states of [sup +]ScSe and the [sup 2][Delta] [sup 2][Sigma][sup +] states of [sup +]ScSeH. Ground-state [sup +]ScSe is a triply bonded species of [sup 1][Sigma][sup +] symmetry with a bond strength of 84 kcal/mol. The [sup 3][Delta] and [sup 3][Sigma][sup +] excited states lie higher in energy in with bond strengths of 31 and 28 kcal/mol, respectively. The [sup +]ScSeH molecule has a [sup 2][Delta] ground state nearly degenerate with the excited [sup 2][Sigma][sup +] state with both being differentially stabilized by the formation of a Se-H bond. This stabilization is consistent with prior work on [sup +]ScOH and [sup +]ScSH. 19 refs., 7 figs., 7 tabs.
ISSN:0022-3654
1541-5740
DOI:10.1021/j100077a009