%0 Journal Article %T Interaction of Electronically Excited CO(a^3 Π_r) Molecules with H, H2, and H2O: Potential Energy Surfaces and Reaction Kinetics %J Physical Chemistry Research %I Iranian Chemical Society %Z 2322-5521 %A Pelevkin, Alexey V. %A Loukhovitski, Boris I. %A Sharipov, Alexander S %D 2023 %\ 12/01/2023 %V 11 %N 4 %P 837-851 %! Interaction of Electronically Excited CO(a^3 Π_r) Molecules with H, H2, and H2O: Potential Energy Surfaces and Reaction Kinetics %K Carbon monoxide %K excited states %K Elementary processes %K Quantum Chemistry %K Chemiluminescence %K Combustion diagnostics %R 10.22036/pcr.2022.365267.2219 %X The kinetics of elementary reactions of H, H2, and H2O species with electronically excited CO(triplet Π state) is theoretically studied using the multireference second-order perturbation theory. The corresponding thermodynamically and kinetically favored reaction pathways are identified. It has been revealed that the reactivity of CO(a3Πr) to these small H-containing species is much higher than that of the ground state CO(X1Σ+) molecule. Appropriate thermal rate constants for specified reaction channels with CO(a3Πr) are calculated using the Rice–Ramsperger–Kassel–Marcus theory-based master equation approach and the capture approximation. The obtained temperature-dependent rate coefficients can be incorporated into the future kinetic submechanisms aimed to describe the CO(a3Πr−X1Σ+) ultraviolet flame chemiluminescence. The corresponding Arrhenius-type expressions are reported for a wide temperature range (T=200−3000 K), relevant to atmospheric and combustion chemistry. %U https://www.physchemres.org/article_164411_29856e551c2dfc50b5e1359365a9dec6.pdf