Journal of Physical Chemistry, Vol.98, No.26, 6474-6480, 1994
Electronic and Geometric Structures of (Scse)-SC-+ and (Scseh)-SC-+
The (ScSe)-Sc-+ and (ScSeH)-Sc-+ molecules were investigated by determining the multiconfiguration self-consistent field (MCSCF) and configuration interaction (MCSCF+1+2) wave functions for the (1) Sigma(+), (3) Delta and (3) Sigma(+) states of (ScSe)-Sc-+ and the (2) Delta and (2) Sigma(+) states of (ScSeH)-Sc-+. Ground-state (ScSe)-Sc-+ is a triply bonded species of (1) Sigma(+) symmetry with a bond strength of 84 kcal/mol. The (3) Delta and (3) Sigma(+) excited states lie higher in energy with bond strengths of 31 and 28 kcal/mol, respectively. The (ScSeH)-Sc-+ molecule has a (2) Delta ground state nearly degenerate with the excited (2) Sigma(+) State With both being differentially stabilized by the formation of a Se-H bond. This stabilization is consistent with prior work on (ScOH)-Sc-+ and (ScSH)-Sc-+.
Keywords:METAL POSITIVE-IONS;GAUSSIAN BASIS SETS;2 WATER-MOLECULES;BINDING-ENERGIES;ATOMS;PRODUCTS;ORBITALS;VALENCE;SC+