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The vibrational eigenstates of HCN and CNH and the states above the isomerization barrier, delocalized to both isomers, are analyzed (according to the automatic procedure of Saint-Espes et al., Chem. Phys., 188 (1994) 33), for the potential energy surface of Murrell et al. (J. Mol. Spectrosc., 93 (1982) 307). The high-energy vibrational level distributions of both isomers turn out to be particularly...
The eigenstates of a model floppy molecule (i.e. a molecule for which large-amplitude isomerization-like deformations are possible) are variationally calculated. The Hamiltonian operator and the Hamiltonian matrix are established in following the adiabatic weak-mode approach that has been recently proposed. The model consists of a triatomic molecule with two linear isomers, roughly connected with...