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• W2018493208 abstract "It is shown that vibrational displacements satisfying the Eckart−Sayvetz conditions can be constructed by projection of unconstrained displacements. This result has a number of interesting direct and indirect ramifications: (i) The normal coordinates corresponding to an electronic state or an isotopologue of a molecule are transformed to those of another state or isotopologue by a linear and, in general, non-orthogonal transformation. (ii) Novel interpretation of axis switching. (iii) One may enhance the separation of rotational-large-amplitude internal motions and the vibrational motions beyond that offered by the standard use of the Eckart−Sayvetz conditions. (iv) The rotational-vibrational Hamiltonian given in terms of curvilinear internal coordinates may be derived with elementary mathematical tools while taking into account the Eckart conditions with or without enhancement." @default.
• W2018493208 created "2016-06-24" @default.
• W2018493208 creator A5079387406 @default.
• W2018493208 date "2014-06-17" @default.
• W2018493208 modified "2023-10-11" @default.
• W2018493208 title "Eckart−Sayvetz conditions revisited" @default.
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• W2018493208 doi "https://doi.org/10.1063/1.4883195" @default.
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