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Identification and thermodynamic treatment of several types of large-amplitude motions

Identification and thermodynamic treatment of several types of large-amplitude motions

Journal of Computational Chemistry 26(14): 1438-1451

We present a partially automated method for the thermodynamic treatment of large-amplitude motions. Starting from the molecular geometry and the Hessian matrix, we evaluate anharmonic partition functions for selected vibrational degrees of freedom. Supported anharmonic vibration types are internal rotation and inversion (oscillation in a double-well potential). By heuristic algorithms, we identify internal rotations in most cases automatically from the Hessian eigenvectors, and we also estimate the parameters of anharmonic partition functions (e.g., potential barrier, periodicity, and symmetry number) with thermodynamically sufficient precision. We demonstrate the validity of our schemes by comparison to pointwise calculated ab initio potential curves.

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Accession: 049276029

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PMID: 16082661

DOI: 10.1002/jcc.20280

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