Capture approximations beyond a statistical quantum mechanical method for atom-diatom reactions

Abstract

Statistical techniques constitute useful approaches to investigate atom-diatom reactions mediated by insertion dynamics which involves complex-forming mechanisms. Different capture schemes based on energy considerations regarding the specific diatom rovibrational states are suggested to evaluate the corresponding probabilities of formation of such collision species between reactants and products in an attempt to test reliable alternatives for computationally demanding processes.These approximations are tested in combination with a statistical quantum mechanical method for the S+H 2 (v = 0, j = 1) → SH+H and Si+O 2 (v = 0, j = 1) → SiO+O reactions, where this dynamical mechanism plays a significant role, in order to probe their validity.

Atomic cluster collisions: ISACC-2015 (7th International Symposium)*

“…So, multiconfiguration time-dependent Hartree calculations are presented by Valdés and Prosmiti for the Ar 2 ICl vdW cluster characterizing the corresponding states to different isomers [43]. Capture approximations beyond a statistical quantum mechanical method, for atom-diatom reactions, are analyzed by Barrios et al [44]; for modelling of OH masers, hyperfine resolved collisions of this radical with helium atoms are presented by Marinakis et al [45]; the reaction of hydroperoxil radicals with ozone, in the presence of water molecules and also inside a water cage of twenty molecules, which is crucial in the atmosphere, is addressed by Viegas and Varandas [46]. Related to chiral molecular recognition phenomena, density functional theory (DFT) is applied by Pelayo et al to study the enantiospecific adsorption of cysteine on a chiral Au 34 cluster [47].…”