Molecular overtones as local modes |
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Authors: | Donald F. Heller |
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Affiliation: | Corporate Research Center, Allied Chemical Corporation, Morristown, New Jersey 07960, USA |
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Abstract: | The apparent simplicity of polyatomic overtone spectra and the conceptual utility of local modes are considered. The form and basis-set-dependence of the dipole moment operator are discussed and a criterion given for overtone spectra to be well described within a local mode picture. Caution is needed in making dynamical inferences based on agreement between overtone and local mode line positions. |
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