Abstract
For the study of vibrations in polyatomic molecules, the importance of the double-harmonic approximation can hardly be overestimated. Despite its simplicity the results are surprisingly accurate and consistent, furthermore, the approach is both physically and mathematically sound. The model has further advantages in that the parameters, without being prohibitive in number, are transferrable from one molecule to another. This is due to the clear physical picture behind the approximation.
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© 1986 D. Reidel Publishing Company
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Almlöf, J. (1986). Chemical Applications of Energy Derivatives: Are Second Derivatives Enough?. In: Jørgensen, P., Simons, J. (eds) Geometrical Derivatives of Energy Surfaces and Molecular Properties. NATO ASI Series, vol 166. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-4584-5_24
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DOI: https://doi.org/10.1007/978-94-009-4584-5_24
Publisher Name: Springer, Dordrecht
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