Vibrational and Rotational Gaussian Binning selections on QCT calculations for the OH + D2 → HOD((vHO’, vHOD’, vOD’), J’) + D reaction

Abstract

Abstract A large sample has been employed to obtain total reaction cross sections and product state distributions (translational, vibrational and rotational) for the title reaction. Quasi-Classical Trajectory (QCT) calculations and the Gaussian Binning (GB) methodology have been used on Wu-Schatz-Lendvay-Fang-Harding (WSLFH) and Neural Networks (NN) potential energy surfaces. After a first selection, Vibrational-Gaussian Binning (V-GB), (vHO’, vHOD’, vOD’), and a second selection, Rotational-Gaussian Binning (R-GB), although the preference observed (odd or even J') is not exactly followed by each vibrational excitation of HOD, there is a similar behavior to the physical laser phenomenon observed in another triatomic molecule utilized in the gas laser of CO2. The dynamics 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.