Abstract
Using the concept of a mass reaction path, we developed an algorithm that leads to the correct correlation of the vibrational modes of two isotopomers. The mass reaction path is defined by weighted incremental changes of the masses in a molecule that, successively applied, convert the “mass reactant” into the “mass product”. Overlap criteria are used to correlate the vibrational modes in the correct way between two path points considering changes in symmetry, avoided crossings, and rotations among degenerate modes. The new algorithm is formulated in a way that it can be extended to the correlation of the vibrational spectra of structurally related molecules.
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