Electronic and geometric structures of [sup +]ScSe and [sup +]ScSeH

Journal Article · Thu Jun 30 04:00:00 EDT 1994 · Journal of Physical Chemistry; (United States)

DOI:https://doi.org/10.1021/j100077a009· OSTI ID:7101983

Tilson, J L; Harrison, J F ^[1]

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1. Michigan State Univ., East Lansing, MI (United States)

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.

• OSTI ID: 7101983
• Journal Information: Journal of Physical Chemistry; (United States), Journal Name: Journal of Physical Chemistry; (United States) Vol. 98:26; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
664100 -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
CHEMICAL BONDS
DATA
ELECTRONIC STRUCTURE
ENERGY LEVELS
EXCITED STATES
FUNCTIONS
INFORMATION
MOLECULAR STRUCTURE
NUMERICAL DATA
SCANDIUM COMPOUNDS
SELENIUM COMPOUNDS
THEORETICAL DATA
TRANSITION ELEMENT COMPOUNDS
VALENCE
VIBRATIONAL STATES
WAVE FUNCTIONS