Transferability of dipole moment derivatives: Calculation of absolute rotational contributions for symmetrical molecules |
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| Authors: | J.H.G. Bode W.M.A. Smit 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: | It is shown that Polo's method for the calculation of the D?1 and G?1 matrices can be extended to the calculation of the absolute rotational contributions involved in the molecular dipole moment derivatives in terms of symmetry coordinates. The method applies to both stretching and bending modes. The method is outlined for AB3 (C3v) molecules. |
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| Keywords: | Author to whom correspondence should be addressed. |
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