Abstract
A perturbational method in terms of cubic force constants was proposed to predict how intramolecular vibration mixing among normal modes occurs through the anharmonicity of the potential energy. The method was applied to H2O and it was predicted that symmetric and antisymmetric stretching normal modes having similar frequencies should couple strongly with each other, even at the equilibrium point moiety, as the antisymmetric normal vibration develops. Dynamic reaction path calculations were also performed for H2O, and the strong vibration coupling between those predicted normal vibration pair was confirmed.
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