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Comparison of Degrees of Potential-Energy-Surface Anharmonicity for Complexes and Clusters with Hydrogen Bonds

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Journal of Applied Spectroscopy Aims and scope

Previously calculated multidimensional potential-energy surfaces of the MeOH monomer and dimer, water dimer, malonaldehyde, formic acid dimer, free pyridine-N-oxide/trichloroacetic acid complex, and protonated water dimer were analyzed. The corresponding harmonic potential-energy surfaces near the global minima were constructed for series of clusters and complexes with hydrogen bonds of different strengths based on the behavior of the calculated multidimensional potential-energy surfaces. This enabled the introduction of an obvious anharmonicity parameter for the calculated potential-energy surfaces. The anharmonicity parameter was analyzed as functions of the size of the analyzed area near the energy minimum, the number of points over which energies were compared, and the dimensionality of the solved vibrational problem. Anharmonicity parameters for potential-energy surfaces in complexes with strong, medium, and weak H-bonds were calculated under identical conditions. The obtained anharmonicity parameters were compared with the corresponding diagonal anharmonicity constants for stretching vibrations of the bridging protons and the lengths of the hydrogen bridges.

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Authors and Affiliations

  1. Belarusian State University, 4 Nezavisimost′ Ave., 220030, Minsk, Belarus

    E. N. Kozlovskaya & G. A. Pitsevich

  2. Taras Shevchenko Kyiv National University, Kyiv, 03187, Ukraine

    I. Yu. Doroshenko, V. E. Pogorelov & Ye. V. Vaskivskyi

Authors
  1. E. N. Kozlovskaya
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  2. I. Yu. Doroshenko
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  3. V. E. Pogorelov
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  4. Ye. V. Vaskivskyi
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  5. G. A. Pitsevich
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Correspondence to G. A. Pitsevich.

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Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 84, No. 6, pp. 845–855, November–December, 2017.

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Kozlovskaya, E.N., Doroshenko, I.Y., Pogorelov, V.E. et al. Comparison of Degrees of Potential-Energy-Surface Anharmonicity for Complexes and Clusters with Hydrogen Bonds. J Appl Spectrosc 84, 929–938 (2018). https://doi.org/10.1007/s10812-018-0567-y

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  • DOI: https://doi.org/10.1007/s10812-018-0567-y

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