Abstract
The assignment of molecular vibrations by diabatic correlation diagrams does not work in the form originally implemented by Rose and Kellman [J. Chem. Phys. 105, 7348 (1996)] for the class of states of CHBrClF where the two bend modes couple to rotating and counter-rotating motion. We show that an improved version of diabatic correlation, where we allow the variation of some additional parameters, works quite well. This improved diabatic correlation also provides a simplified Hamiltonian for the class of states under study. The results coming out of the improved correlation method are compared with the assignment coming out of a graphical method [C. Jung, E. Ziemniak, and H.S. Taylor, J. Chem. Phys. 115, 2499 (2001)]; they coincide perfectly.
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