A restricted active space SCF study of the lifetime of the A3Π state of SH+

Abstract

Restricted active space (RAS) SCF calculations have been performed on the potential curves for the X3Σ- and A3Π states of the SH+ ion and on the lifetime of the v′ = 0,1 vibrational levels of the A state. The convergence of the transition moment integral as a function of the size of the active orbital space was used to select the active orbitals. The calculated value of the v′ = 0 lifetime is 1·1 µs. An estimate of the errors remaining in the calculation leads to a final theoretical value of 1·07 ± 0·13 µs. Computed bond distances and bond energies are 1·367 (1·364) Å and 3·46 (3·70)eV, respectively, for the X state, and 1·502 (1·501) Å and 1·64 (1·78)eV, respectively, for the A state (experimental values within parentheses).