CONTRIBUTION TO THE SYSTEMATICS OF R0-DERIVED MOLECULAR-STRUCTURE DETERMINATIONS FROM ROTATIONAL PARAMETERS

This work investigates and enumerates the types of molecular structure that can, in principle, be obtained when moments of inertia, planar moments, or rotational constants or different forms of their isotopic differences are least-squares fitted to the respective experimental ground state values. The r(o)-structure, the r(o)-derived "pseudo-Kraitchman" structures r-DELTA/ and r-DELTA-B, and an inequality relation between them are discussed. A least-squares treatment that tries to determine not only the set of structural parameters but also constant, i.e., isotope-independent, rovibrational contributions to the moments of inertia or rotational constants is possible and merits preference. It is shown that the resulting structures are, however, identical with the former r-DELTA/- or r-DELTA-B-structures, respectively.