COMPARISON OF THE ANHARMONICITY DEGREE OF POTENTIAL ENERGY SURFACES FOR COMPLEXES AND CLUSTERS WITH HYDROGEN BOND
Abstract
Previously calculated multidimensional potential energy surfaces of the methanol monomer and dimer, water dimer, malonaldehyde, formic acid dimer, free pyridine N-oxide/trichloroacetic acid complex, complex in acetonitrile and protonated water dimer were analyzed. Based on the behavior of calculated multidimensional potential energy surfaces, corresponding harmonic potential energy surfaces were constructed for the series of clusters and complexes with hydrogen bond of different strength near the global minimum. This enables to introduce an obvious anharmonicity parameter for the calculated potential energy surfaces. Dependence of the anharmonicity parameter on the size of the analyzed area near the energy minimum, on the number of points, where the energy comparison were implemented, and on the dimensionality of the solved vibrational problem was analyzed. Calculations of the anharmonicity parameter of the potential energy surfaces for complexes with strong, medium and weak hydrogen bonds were performed at the unified conditions. The obtained values of the anharmonicity parameter were compared with the values of the corresponding diagonal anharmonicity constants for the stretching vibrations of the bridging proton, and also with the length of the hydrogen bridges.
About the Authors
E. N. Kozlovskaya
Belarusian State University
Russian Federation
Russian Federation
I. Yu. Doroshenko
Taras Shevchenko Kyiv National University
Russian Federation
Russian Federation
V. Ye. Pogorelov
Taras Shevchenko Kyiv National University
Russian Federation
Russian Federation
Ye. V. Vaskivskyi
Taras Shevchenko Kyiv National University
Russian Federation
Russian Federation
G. A. Pitsevich
Belarusian State University
Russian Federation
Russian Federation
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Review
For citations:
Kozlovskaya E.N., Doroshenko I.Yu., Pogorelov V.Ye., Vaskivskyi Ye.V., Pitsevich G.A. COMPARISON OF THE ANHARMONICITY DEGREE OF POTENTIAL ENERGY SURFACES FOR COMPLEXES AND CLUSTERS WITH HYDROGEN BOND. Zhurnal Prikladnoii Spektroskopii. 2017;84(6):845-855. (In Russ.)
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