Quasiclassical dynamics simulation of the collision-induced dissociation of Cr(CO)6 + with Xe
Emilio Martínez-Núñez1, Antonio Fernández-Ramos, Saulo A Vázquez
1Departamento de Química Física, Universidad de Santiago de Compostela, 15706 Santiago de Compostela, Spain.
Abstract:
Quasiclassical trajectory calculations are employed to investigate the dynamics of collision-induced dissociation (CID) of Cr(CO)6 + with Xe atoms at collision energies ranging from 1.3 to 5.0 eV. The trajectory simulations show that direct elimination of CO ligands, during the collision, becomes increasingly important as the collision energy increases. In a significant number of cases, this shattering mechanism is accompanied with a concomitant formation of a transient Xe-Cr(CO)x +(x<6) complex. The calculated results are in very good agreement with the experimental results presented previously [F. Muntean and P. B. Armentrout, J. Chem. Phys. 115, 1213 (2001)]. In particular, the computed cross sections and scattering maps for the product ions Cr(CO)x +(x=3-5) compare very favorably with the reported experimental data. However, in contrast with the conclusions of the previous study, the present calculations suggest that CID dynamics for this system exhibits a significant impulsive character rather than proceeding via a complex surviving more than a rotational period.
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