High power laser from OH + D2 → HOD((vHO’,vHOD’,vOD’), J’) + D reaction

Abstract

A large sample has been employed to obtain total reaction cross sections and product energies (translational, vibrational and rotational) state distributions for the title reaction, using Quasi-Classical Trajectory calculations and the Gaussian Binning methodology on Wu-Schatz-Lendvay-Fang-Harding and Neural Networks potential energy surfaces. It has been observed that, depending on a first selection, Vibrational-Gaussian Binning, a second selection, Rotational-Gaussian Binning, induces a preference for odd or even values in the Total Angular Momentum of de HOD product molecule. It is interesting to remember that a similar phenomenon is observed in the CO2 triatomic molecule, utilized in the correspondent gas laser. The dynamics and kinetics of polyatomic chemical reactions (e.g., OH + D2 → HOD* + D and its isotopic variants), of relevance in the excitation/emission processes of current and future chemical lasers, could be studied theoretically from the results obtained in this article.