Abstract
Kolos and Wolniewicz calculations for the B1σ+u state of H2 are used to determine theoretical Dunham coefficients and rotational constants Dv and Hv. Use of the virial theorem leads to an equilibrium separation Re significantly in error. Adiabatic corrections to the Born-Oppenheimer potential yield appreciable changes in Y10 and Y01, but very small corrections for other constants. Theoretical vibrational constants are found that are in excellent agreement with the experimental constants of Wilkinson. Theoretical values of Dv and Hv are believed to be more reliable than those available from experiment. Both Dv and Hv curves are monotonically decreasing up to vibrational quantum number v = 25.
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