Determination of bond lengths of diatomic and linear triatomic molecules
Answers
Structural information on transient species in excited and ionic states is important for understanding not only their bonding and molecular properties but also the photochemical and photophysical processes involved. In this work, the potential energy distribution procedure, Badger's rule and Hershbach and Laurie's equation were modified and represented in the symmetry coordinates instead of internal ones as proposed by other workers. These three methods were applied to determine the structural parameters of triatomic molecules in different states. The results obtained are compared with those from experimental work, ab initio calculations and Franck-Condon analyses. The major advantage of the proposed algorithm in comparison with other theoretical methods is that it is simple and fast in structure determination, with only vibrational frequencies and reference geometries required.