Knowledge Bank

“LCAO-MO calculations of the $\sigma g\sigma u,1\Sigma u$ $\mathrm{<mrow\; data-mjx-texclass="ORD">+</mrow>}$(V) and $\sigma g\sigma u,a\Sigma u$ $\mathrm{<mrow\; data-mjx-texclass="ORD">-</mrow>}$(T) states of the $H2$ molecule involving independent variation of the orbital exponents of the $\sigma g$ and $\sigma u$ orbitals will be discussed, $\zeta g$ and $\zeta u$ pairs proper to the $\sigma c$ and $\sigma a$ orbitals radically improve the energies as well as the energy separations over previous free-atom approximations ($\zeta g=\zeta u=1$). The results of further computations , incluting the use of these wave functions in the calculation of transition probabilities, will also be discussed.”