Electronic Transition Moment of the Lyman Bands of H2 (B 1Σu+–X 1Σg+) as a Function of Internuclear Separation

The LCAO–MO–CI method is applied to the study of the electronic transition moment of the Lyman bands of ${\mathrm{H}}_2{\mathrm{(B}}^1{\Sigma }_u^{+}{\mathrm{–X}}^1{\Sigma }_g^{+})$ over the range of internuclear separations $\text{1\hspace{0.17em}≤\hspace{0.17em}R\hspace{0.17em}≤\hspace{0.17em}6}\mathrm{a.u.}$ It is found that configuration interaction is responsible for a strong nonlinear variation of the transition moment with internuclear distance (maximum transition moment at 3.0 a.u.). Comparison with other calculations indicates that the method is applicable to more complicated molecules and permits the examination of how individual electron correlation effects contribute to the transition moment.