Rotation–vibration symmetry correlation in bimolecular reactions: Building-up principle from molecular fragments

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Abstract
A rotational–vibrational symmetry correlation scheme between an intermediate reaction complex and the corresponding reactant or product fragments is proposed. The emphasis is on the symmetry of the eigenfunctions at both limits: the fragments at infinite separation and the complex as a molecule. Because of the introduction of rotation, the permutation‐inversion group rather than the usual point group is taken as the symmetry group of the rotating and vibrating fragments and its symmetry species are correlated to the point group species of the complex. Correlations are presented for the systems AB–AB, A2–A2, B2–A2, A–A2, and B–A2 at various symmetric configurations without any consideration given to the energetics of the reactions. This general approach makes the scheme useable for a variety of reactions. It also provides the building‐up principle for the rotation–vibration states of polyatomic molecules. Application to the O2–O2 dimer formation is discussed.

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