Abstract
We have compared transition moments (TMs) obtained using the length and velocity representations for transitions from the ground state of H2 to the lowest two1Π u and two1Σ u + Rydberg states, theA1Π−X1Σ+ transition in BH, and theA1Π u −X1Σ g + transition in C2. For H2, the TMs in the length and velocity representations agree well even in cases where the one-particle basis is incomplete and the TM has not converged. For BH and C2 the TM in the length representation converges rapidly with improvements in the one-particle basis set and is insensitive to inner-shell correlation. In contrast, in the velocity representation convergence with improvements in the one-particle basis is much slower, especially for C2, and the TMs are significantly changed by inner-shell correlation. Thus the difference between the TMs in the length and velocity representations would not appear to be a viable diagnostic of TM convergence.
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