MULTI-CONFIGURATION STUDIES OF SOME LOW-LYING BOUND STATES OF VH

Author Institution: Chemistry Division, Argonne National LaboratoryAb initio calculations using self-consistent field (SCF), multi-configuration self-consistent field (MCSCF) and a hybrid of MCSCF and configuration interaction (CI) methods in a basis of Slater-type orbitals (STO’s) of nominal accuracy are carried out for some low-Lying bound states of VH. All the lowest states of the symmetries $^{5}\Sigma^{-}$, $3^\Sigma_{-}$, $^{5}\Pi$, $^{3}\Pi$, $^{5}\Delta$, $^{3}\Delta$, $^{5}\Phi$, and $^{3}\Phi$ that dissociate to the ground states of the constituent atoms are bound and so are some of the excited states which have higher-energy atomic dissociation products. Based upon Morse-curve fitting, the $5^\Delta$ ground state is found to lead to the spectroscopic constants: $D_{e} = 1.87$ eV, $R_{e} = 3.33$ bohrs, $w_{e} = 1585 cm^{-1}$. Potential curves for other low-lying bound states are also reported