Journal of Physical Chemistry, Vol.98, No.47, 12232-12235, 1994
The Scph+ Cation
We have obtained by ab initio calculations the energetics and the geometries of the X(1) Sigma(+), a(3) Pi, and A(1) Pi valence states of the ScPH+ cation, which we have found to be nonrigid in its ground state. We have also examined its bond energies and lengths vis-a-vis the same quantities of the free ScP+ and PH species and have generated potential curves for its Sc+ + PH and ScP+ + H asymptotic channels.
Keywords:GAUSSIAN-BASIS SETS;CI CALCULATIONS;MOLECULAR CALCULATIONS;ENERGY EXTRAPOLATION;EXCITED-STATES;ROW ATOMS