Journal of Physical Chemistry A, Vol.103, No.46, 9359-9363, 1999
Electronic and geometrical structure of the Sc[BO](+) cation. An ab initio investigation
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+(D-3) + BO(X(2)Sigma(+)) 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., (2)A'(3), (2)A"(2) for the bent and (2)Delta, (II)-I-2, (2)Sigma(+), (4)Delta, (II)-I-4, and (4)Sigma(+) for the linear geometries. The ground state is of (2)A" 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 Angstrom, respectively, and a BOSc angle of 90.7 degrees.