Transferability of dipole moment derivatives: A general method for the calculation of absolute rotational contributions |
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| Authors: | W.M.A. Smit J.H.G. Bode A.J. van Straten |
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| Affiliation: | Analytical Chemistry Laboratory, University of Utrecht, Croesestraat 77A, 3522 AD Utrecht, The Netherlands |
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| Abstract: | A general method for the calculation of absolute rotational corrections for the dipole moment derivatives is given based on the definition of pure geometrical distortions. The method is generally valid and allows the rotational contributions to be calculated for all modes of any molecule. The relation between absolute and relative corrections is discussed and the method is demonstrated by calculating the rotational corrections for a few asymmetrical molecules. |
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| Keywords: | Author to whom correspondence should be addressed. |
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