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JOURNALS // University proceedings. Volga region. Physical and mathematical sciences // Archive

University proceedings. Volga region. Physical and mathematical sciences, 2011 Issue 3, Pages 69–76 (Mi ivpnz584)

Physics

The influence of lower energy levels on the first adiabatic ionization potentials of molecules of nitrogen-containing compounds

M. Yu. Dolomatov, K. F. Latypov

Ufa State Academy of Economics and Service, Ufa

Abstract: The authors have discovered a correlation between empirically defined first adiabatic ionization potentials and the lower energy levels in molecules of nitrogen-containing organic compounds. The calculation has been performed by ab initio method RHF-3-21G **. This dependence is observed in nitrogenous compounds of various classes and is related to the exchange and the Coulomb interactions. The results obtained have been confirmed by statistical data processing.

Keywords: first ionization potential, oscillator's integrated strength, electronic spectra, energy of molecular orbitals, nitrogen-containing compounds, quantum chemistry.

UDC: 535.34; 541.1



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