A versatile method for molecular structure determinations from ground state rotational constants

A new procedure is described to determine the geometrical structure of a molecule. It starts from measured ground state rotational constants of isotopically substituted species. Internal structural parameters such as bond lengths, bond angles and dihedral angles are directly fitted with a suitable least-squares algorithm. The new method for structure determination is compared to the usual Costain—Kraitchman substitution method. It contains less stringent conditions than the latter, permits a broad range of applications and provides a reliable molecular structure.