MRCISD calculations of the six lowest valence states of I2 −

Potential curves for the four Hund's case (a) basis electronic states (²Σ, ²Π_g, ²Π_u, and ²Σ⁺) correlating with the I(²P_u) + I^?(¹S_g) dissociation limit have been calculated at the MRCISD level of theory using an all-electron double-zeta basis set augmented with an extensive set of polarization and diffuse functions complete through i angular momentum functions. Transition moments for the dipole allowed transitions between these states are determined as a function of internuclear separation. The four Hund's case (a) curves are used to determine the six Hund's case (c) potential curves which arise when spin-orbit coupling is considered. The rovibrational eigenvalues for each of these six states are determined numerically, and standard spectroscopic constants are determined by fitting the energy of these levels to a Duham series. The results are compared with available experimental and theoretical information.