The last mile of molecular reaction dynamics virtual experiments: the case of the OH(N = 1–10) + CO(j = 0–3) reaction

摘要: By exploiting the potentialities of a recently implemented grid empowered molecular simulator based on combination collaborative interoperable service oriented computing and usage high performance – throughput technologies, results crossed beam experiments have been virtually simulated compared with real (measured) laboratory data for reactive system OH + CO. The direct comparison theoretically predicted angular distributions experimental raw avoids possible uncertainties associated analysis experiments, in which trial centre-of-mass functions are tested until best-fit is achieved. To make such as accurate possible, rotational radicals employed previous characterized by laser-induced-fluorescence. capability performing massive calculations using grid-distributed technologies has allowed running quasiclassical trajectory all initial states present (from ground state NOH = 1 up to 10) three different potential energy surfaces related outcomes.