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Journal of Structural Chemistry

2017 year, number 3

INDUCTION OF RADIATIVE FORBIDDEN TRANSITIONS IN AN OXYGEN MOLECULE IN O2-H2O COLLISION COMPLEXES

A. S. Shchepin, T. V. Peshkova, S. A. Peshkov
Orenburg State University, Orenburg, Russia
Keywords: столкновительные комплексы, возбужденные состояния кислорода, поверхность потенциальной энергии (ППЭ), collision complexes, oxygen excited states, potential energy surface (PES)

Abstract

By the DFT/B3LYP method the equilibrium structures of oxygen complexes with water are calculated in various geometric conformations with symmetries C2v and Cs. By the MRCI/CASSCF method potential energy surface cross-sections of the 1.3[O2-H2O] complexation reaction are constructed. With taking into account the spin-orbit coupling, the forbidden transition moments a1Δg-X3, b1-a1Δg, c1-a1Δg, A3-X3 of the complexes are calculated and changes in their intensities at different geometric configurations of the complex are revealed.