Electronic and Geometrical Structure of the Sc[BO]+ Cation. An Ab Initio Investigation

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 103; no. 46; pp. 9359 - 9363
• Main Authors: Papakondylis, Aristotle, Mavridis, Aristides
• Format: Journal Article
• Language: English
• Published: American Chemical Society 18.11.1999
• ISSN: 1089-5639; 1520-5215
• DOI: 10.1021/jp992585t

The Sc[BO]+ molecular cation has been investigated theoretically by multireference CI methods. We have examined the potential energy surfaces of all states that correlate to the ground-state Sc+(3D) + BO(X2Σ+) fragments. Three kinds of minima were discovered corresponding to the linear Sc−BO+ and BOSc+ and to the bent BOSc+ configurations, with the bent structure being the global minimum for all states. Full potential energy curves are reported for all symmetries examined, i.e., 2A‘(3), 2A‘ ‘(2) for the bent and 2Δ, 2Π, 2Σ+, 4Δ, 4Π, and 4Σ+ for the linear geometries. The ground state is of 2A‘ ‘ symmetry with a BO−Sc binding energy D e = 63.9 kcal/mol at an equilibrium geometry with B−OSc and BO−Sc bond lengths of 1.260 and 2.046 Å, respectively, and a BOSc angle of 90.7°.