title: The last mile of molecular reaction dynamics virtual experiments: the case of the OH(N = 1-10) + CO(j = 0-3) reaction.
abstract: By exploiting the potentialities of a recently implemented grid empowered molecular simulator based on the combination of collaborative interoperable service oriented computing and the usage of high performance - high throughput technologies, the results of crossed molecular beam experiments have been virtually simulated and compared with the real (measured) laboratory data for the reactive system OH + CO. The direct comparison of theoretically predicted laboratory angular distributions with experimental raw data avoids possible uncertainties associated with the analysis of crossed beam experiments, in which trial centre-of-mass functions are tested until the best-fit of the experimental data is achieved. To make such a comparison as accurate as possible, the rotational distributions of the OH radicals employed in previous crossed beam experiments have been characterized by laser-induced-fluorescence. The capability of performing massive calculations using grid-distributed technologies has allowed the running of quasiclassical trajectory calculations for all the initial rotational states of the OH radicals present in the beam (from the ground rotational state N(OH) = 1 up to N(OH) = 10) on three different potential energy surfaces and the comparison of related outcomes.
authors.affiliation: Dipartimento di Chimica, Università degli Studi di Perugia. lag@unipg.it
authors.forename: Antonio
authors.initials: A
authors.lastname: Laganà
authors.forename: Ernesto
authors.initials: E
authors.lastname: Garcia
authors.forename: Alessandra
authors.initials: A
authors.lastname: Paladini
authors.forename: Piergiorgio
authors.initials: P
authors.lastname: Casavecchia
authors.forename: Nadia
authors.initials: N
authors.lastname: Balucani