Knowledge Bank

Ab 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 $\mathrm{<mrow\; data-mjx-texclass="ORD">5</mrow>}\Sigma -$, $3-\Sigma$, $\mathrm{<mrow\; data-mjx-texclass="ORD">5</mrow>}\Pi$, $\mathrm{<mrow\; data-mjx-texclass="ORD">3</mrow>}\Pi$, $\mathrm{<mrow\; data-mjx-texclass="ORD">5</mrow>}\Delta$, $\mathrm{<mrow\; data-mjx-texclass="ORD">3</mrow>}\Delta$, $\mathrm{<mrow\; data-mjx-texclass="ORD">5</mrow>}\Phi$, and $\mathrm{<mrow\; data-mjx-texclass="ORD">3</mrow>}\Phi$ 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: $De=1.87$ eV, $Re=3.33$ bohrs, $we=1585cm-1$. Potential curves for other low-lying bound states are also reported.