Collision‐Induced intensity of the b¹Σ_g⁺−a¹Δ_g transition in molecular oxygen: Model calculations for the collision complex O₂ + H₂

Abstract

Ab initio configuration interaction (CI)calculations

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

“…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].…”

Paramagnetic spin catalysis of a radical recombination reaction

“…A similar approach to the previous study [5,44] has been used. The calculations of the collision complex were performed by the GAMESS program package [45] using …”

Collision‐induced absorption of solar radiation in the atmosphere by molecular oxygen at 1.27 μm: Field observations and model calculations

“…The absorption by molecular oxygen of radiation from farinfrared to UV wavelengths can be characterized by structured bands composed of discrete lines (from O2), and broader, often unstructured, bands (or continua) arising from collision complexes (02-02 or O2-N2) or dimers (04). Theoretical descriptions of collision-induced absorption (CIA) have been reported previously [Minaev et al, 1994;Vigasin, 1996 ' Minaev and ,4gren, 1997;Vigasin and Slanina, 1998].…”