AN IMPROVED POTENTIAL-ENERGY CURVE FOR THE C-1-PI-U STATE OF H-2

An improved Born-Oppenheimer potential energy curve for the C1PI(u) state of H-2 is reported for the bond length range 0.8 less-than-or-equal-to R/a0 less-than-or-equal-to 12. It is obtained from variational calculations using explicitly correlated, 149-term, Gaussian geminal wavefunctions. It is lower than the previous best calculation by as much as 3.5 muhartree almost-equal-to 0.76 cm-1 at R = 5 a0. The transition moment function for the X1SIGMA(g)+ --> C1PI(u) transition (Werner band) is calculated for the bond length range 0.8 less-than-or-equal-to R/a0 less-than-or-equal-to 2.6.