Novel Criteria to Provide a Locality/Normality Degree in Molecules and Their Relevance in Physical Chemistry.

In contrast to the traditional analysis of molecules using local mode behavior, where the degree of locality is given through a function in terms of Morse potential parameters, new criteria for locality/normality (LN) suitable for application to any molecular system are proposed. The approach is based on analysis of the connection between the algebraic normal and local mode representations. It is shown that both descriptions are equivalent as long as the polyad (total number of quanta) in the local representation is not conserved.

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A novel model for the analysis of the rovibrational structure of a molecule based on anharmonic ladder operators associated with the vibrational degrees of freedom is presented. This is devised as an alternative method for the global spectral analysis of rovibrational data considering vibrational anharmonicities from the outset. The present method is thought up with an effective rovibrational Hamiltonian written in terms of angular momentum components and anharmonic Morse ladder operators, associated with rotational and vibrational degrees of freedom, respectively.