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Finally, we present computer simulations of the CSs dynamics and an application of them to predict CO rotational excitation probabilities in the Li+ + CO reaction. CS results agree satisfactorily with experimental ones and encourage future applications in chemical dynamics, statistical mechanics, spectroscopy, nuclear physics, quantum coherence, and quantum computing.In this work, Gaussian process regression (GPR) for fitting a high-dimensional potential energy surface (PES) is revisited and implemented to construct the PES of OH + HO2