Abstract
An improved Born—Oppenheimer potential energy curve for the C 1Π u state of H 2 is reported for the bond length range 0.8 ⩽ R/ a 0 ⩽ 12. It is obtained from variational calculation using explicitly correlated, 149-term, Gaussian geminal wavefunctions. It is lower than the previous best calculations by as much as 3.5 μhartree ≈ 0.76 cm −1 at R = 5 a 0. The transition moment function for the X 1Σ + g → C 1Π u transition (Werner band) is calculated for the bond length range 0.8 ⩽ R/ a 0 ⩽ 2.6.
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