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| - Accurate Inertias for Large-Amplitude Motions: Improvements on PrevailingApproximations
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| - We present a simple yet accurate method for the calculation of effective moments of inertia for large-amplitudelow-frequency internal motions in molecules. Our technique makes use of the quantum-mechanical kineticenergy operator developed within the internal coordinate path Hamiltonian formalism, with the imposition ofEckart conditions on the molecular frame to separate the internal motion from overall molecular rotation.Numerical results are presented for several molecules possessing internal large-amplitude motions. Theseresults are compared with those obtained from approximate analytic formulas proposed by Pitzer. We alsogive detailed examples where the conventional approximations in the current literature are not applicable fordescribing a single large-amplitude motion. Our straightforward algorithm yields results more accurate thanthose of Pitzer's method, especially for molecules with asymmetric internal rotors.
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