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Theoretical investigation into electron density redistribution in theS 0→S 1 transition for (H2O) n ,n=2–6, complexes with hydrogen bonding

  • Optics and Spectroscopy
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Abstract

The association of theH 2 O molecule and the effect of UV radiation on complexes with hydrogen bonds were studied. Complete ab initio calculations of the S0 and S1 states were performed for the(H 2 O) n ,n=2–6, complexes. Changes in the effective atomic charges, bond orders, and electron densities on the bonds were analyzed. The analysis and the calculated cross sections of potential surfaces along theOH bonds reveal that one of theOH complex bonds is in decay. The electron excitation is shown to be localized at a molecule of the(H 2 O) n ,n=2–6, complex, while for theH 2 O complexes withn>2 the excitation involves, for the most part, a freeOH f bond of the water molecule that does not participate in the formation of the hydrogen bondO...H. A direct correlation is observed between the behavior of theOH f bond and the changes in the atomic charges Q(O) and Q(Hf) reflecting the electron density redistribution.

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Authors
  1. N. A. Zvereva
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  2. I. I. Ippolitov
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Additional information

V. D. Kuznetsov Siberian Physical-Technical Institute at Tomsk State University. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 5, pp. 8–12, May, 1999.

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Zvereva, N.A., Ippolitov, I.I. Theoretical investigation into electron density redistribution in theS 0→S 1 transition for (H2O) n ,n=2–6, complexes with hydrogen bonding. Russ Phys J 42, 436–440 (1999). https://doi.org/10.1007/BF02508213

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  • DOI: https://doi.org/10.1007/BF02508213

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