Computer Simulation of the O2- Superoxide Ion Stability in a Continuous Dielectric Medium

Andrey V. Ryabykh, O. A. Maslova, Sergey A. Beznosyuk, Mark S. Zhukovsky, A. S. Masalimov

Data confidence 70 medium

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Abstract

In this paper, computer modeling is carried out, and stability parameters (total energy, binding energy, ionization and electron affinity, vibrational frequencies) at the ground states of the O2 (X 3Zg-) molecule and the superoxide ion O2- (X 2Пg) in dielectric media are calculated. Chemical particles have been placed in the topological cavity of the continuum medium. The CPCM model takes into account cavitation energy, electrostatic and dispersion interactions with a continuous polarized solvent medium. Calculations are performed using the algorithms of the ORCA package by the method of the hybrid density functional B3LYP in the basic set 6-31+G (d). The calculated data for effective media with a dielectric constant of vacuum, benzene, and water are obtained. It is shown that an increase in the dielectric constant of the solvent significantly increases the stability of the O2- superoxide ion with respect to oxidation and transition to an inactivated state of an oxygen molecule with a calculated electron affinity of 0.495 eV, 2.723 eV, 3.803 eV for vacuum, benzene, and water, respectively.