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.
Highlights
Проведено компьютерное моделирование и выполнены расчеты параметров устойчивости в основных состояниях молекулы O2 (X 3Zg-) и супероксид-иона O2- (X 2Пg) в диэлектрических средах
The Conductor-like Polarizable Continuum Model (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)
Summary
Проведено компьютерное моделирование и выполнены расчеты параметров устойчивости (полной энергии, энергии связи, энергии ионизации и сродства к электрону, частот колебаний) в основных состояниях молекулы O2 (X 3Zg-) и супероксид-иона O2- (X 2Пg) в диэлектрических средах. Что рост диэлектрической проницаемости растворителя значительно увеличивает устойчивость супероксид-иона O2- по отношению к окислению и переходу в инактивированное состояние молекулы кислорода с расчетной энергией сродства к электрону: 0,495 эВ, 2,723 эВ, 3,803 эВ для вакуума, бензола и воды соответственно. Ключевые слова: физика конденсированного состояния, континуальные модели диэлектрической среды растворителя, супероксид-ион кислорода, энергия сродства к электрону, метод функционала плотности, компьютерное моделирование
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