Department of Chemistry, Yasouj University,7493475918 Yasouj, Iran.
10.24200/sci.2026.68348.11114
Abstract
This study examines the dynamics of collisions between the cyano radical CN and molecular hydrogen H2, as well as their deuterated isotopologues. The investigation employs an interpolated potential energy surface derived from QCISD(T)/6-311++G(d,p) ab initio calculations. Classical trajectory simulations were used to evaluate reaction probabilities and cross sections across a broad range of energies. These quantities were analyzed as functions of fragment translational energy, thereby facilitating the examination of how varying energy inputs affect the probability and efficiency of reaction pathways. To better understand the fundamental dynamics of collisions, we investigated the outcomes of inelastic collisions. This examination focused on the redistribution of the initial kinetic energy, analyzing whether it remained conserved as translational motion or was converted into the internal energy of the reaction products. Furthermore, the relationship between the deflection angles and both the impact parameter and the relative translational energy of the colliding entities was evaluated. Rate constants were determined from the calculated cross sections using nonlinear least-squares fitting, thereby enabling the development of quantitative models to characterize the observed kinetics. The investigation of the isotope effect was conducted by substituting deuterium for hydrogen. A method in which the effects of target and incident molecules' mass on cross sections, reaction probabilities, scattering angles, and overall reaction rates are clarified. This comprehensive approach provided an in-depth analysis of the factors influencing collisions between the cyano radical and molecular hydrogen and its isotopic variants.
Ramazani, S. and Younesi, F. (2026). Scattering Dynamics and Kinetic Modeling of CN + H2 Reactions Across Interstellar Conditions. Scientia Iranica, (), -. doi: 10.24200/sci.2026.68348.11114
MLA
Ramazani, S. , and Younesi, F. . "Scattering Dynamics and Kinetic Modeling of CN + H2 Reactions Across Interstellar Conditions", Scientia Iranica, , , 2026, -. doi: 10.24200/sci.2026.68348.11114
HARVARD
Ramazani, S., Younesi, F. (2026). 'Scattering Dynamics and Kinetic Modeling of CN + H2 Reactions Across Interstellar Conditions', Scientia Iranica, (), pp. -. doi: 10.24200/sci.2026.68348.11114
CHICAGO
S. Ramazani and F. Younesi, "Scattering Dynamics and Kinetic Modeling of CN + H2 Reactions Across Interstellar Conditions," Scientia Iranica, (2026): -, doi: 10.24200/sci.2026.68348.11114
VANCOUVER
Ramazani, S., Younesi, F. Scattering Dynamics and Kinetic Modeling of CN + H2 Reactions Across Interstellar Conditions. Scientia Iranica, 2026; (): -. doi: 10.24200/sci.2026.68348.11114
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