Cooperative influence of H2 and C2H4 molecules on theb-a anda-X transitions in the O2 molecule in a ternary complex

Минаев, Б. Ф.; Ivanova, N. M.; Fedulova, I.; Kobzev, G. I.; Muldakhmetov, Z. M.

doi:10.1007/bf02681294

Cited by 1 publication

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“…Molecular orbitals optimized by the SA-MCSCF method were used to calculate total and dissociation energies at the MRMP/MCQDPT2 level, and also the electric dipole moments of singlet-singlet (S-S), triplet-triplet (T-T), and singlet-triplet (S-T) transitions with allowance for SOI. The calculation of Einstein radiative coefficients was conducted based on the GAMESS program package [31], that of the radiative lifetimes of singlet and triplet excited states of intermolecular oxocomplexes was based on procedures [32][33][34][35], used further in [36][37][38][39].…”

Section: Calculation Methodsmentioning

confidence: 99%

A quantum chemical study of photochemical processes in the reaction Se + O2 → SeO2 with allowance for the spin orbit interaction

et al. 2012

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DFT, SA-MCSCF, and MRMP/MCQDPT2 methods in the 6-311++G(2d) basis set are employed to consider the features of the formation reaction of key intermediates (SeOO, Se(O 2 )) and photochemical dissociation of selenium dioxide with the formation of singlet oxygen. The cross-sections of potential energy surfaces of SeO 2 , Se(O 2 ), and SeOO are constructed and the terms of their ground and excited states are analyzed at the SeOO dissociation limit with regard to spin-orbital interaction. Possible formation channels of 1 О 2 ( 1 Δ g , 1 ) g + ∑ reactive oxygen species during the decay of the excited states of selenium oxocomplexes are revealed. The effect of the spin-orbit interaction on the character of electronic spectrum transitions and zero field splitting in oxygen is estimated.

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