Electronic and geometric structures of several states of diatomic scandium nitride

Journal Article · Wed May 09 04:00:00 EDT 1990 · Journal of the American Chemical Society; (USA)

DOI:https://doi.org/10.1021/ja00166a015· OSTI ID:6551458

Kunze, K L; Harrison, J F ^[1]

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1. Michigan State Univ., East Lansing (USA)

The electronic and geometric structures of 15 scandium nitride species with formal {sigma},{pi},{pi} triple, {sigma},{pi} double {pi},{pi} double, {sigma} single, and {pi} single two-electron bonds have been studied by ab initio MCSCF and multireference CI techniques. All 15 species are bound relative to the ground-state atoms. Although Sc has a {sup 2}D 4s{sup 2}3d{sup 1} ground state, the ground-state ScN is the triply bonded {sup 1}{Sigma}{sup +} with a 3d{sup 3} configuration dominant in situ. The {pi},{pi} doubly bonded {sup 3}{Sigma}{sup +} and the {sigma},{pi} doubly bonded {sup 3}II are only 7.4 and 12.1 kcal/mol higher in energy, respectively. Thus, the authors expect that the {sigma} bond in the triply bonded species will readily be broken by singly bonded R-R{prime} species resulting in species with a linear RScNR{prime} framework with {pi},{pi} doubly bonded Sc-N and {sigma} singly bonded Sc-R and N-R{prime}. Indeed, their MCSCF calculations suggest that linear {sup 1}{Sigma}{sup +} HScNH is at least 53.6 kcal/mol more stable than ground-state ScN and H{sub 2}.

• OSTI ID: 6551458
• Journal Information: Journal of the American Chemical Society; (USA), Journal Name: Journal of the American Chemical Society; (USA) Vol. 112:10; ISSN 0002-7863; ISSN JACSA
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360602* -- Other Materials-- Structure & Phase Studies
BONDING
CALCULATION METHODS
DATA ANALYSIS
ELECTRONIC STRUCTURE
FABRICATION
FUNCTIONS
GEOMETRY
JOINING
MATHEMATICAL MODELS
MATHEMATICS
NITRIDES
NITROGEN COMPOUNDS
PNICTIDES
SCANDIUM COMPOUNDS
SCANDIUM NITRIDES
TRANSITION ELEMENT COMPOUNDS
WAVE FUNCTIONS