EFFECT OF 5-METHYLRESORCINOL ON SPIN CONVERSION IN MOLECULAR OXYGEN
G. I. Kobzev, A. N. Kazaeva, S. Futterknecht
Orenburg State University, Orenburg
Keywords: 5-methylresorcinol, excited oxygen states, potential energy surface (PES), spin conversion
Abstract
Geometric parameters of 5-methylresorcinol (MR) molecules in different spin states (1,3,5MR) and its complexes with oxygen (1,3(O2–MR)) are determined within the DFT/B3LYP method. Cross-sections of potential energy surfaces of the formation reaction of the intermolecular complex 1,3(O2–MR) are plotted in MCSCF functions by the MRCI method. With regard to the spin-orbit interaction the moments of spin-allowed and spin-forbidden transitions of the complexes are calculated and the possibility of spin conversion in 3O2 under the effect of MR is analyzed.
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