A three-dimensional quantum mechanical study of the atmospheric reaction: infinite-order sudden approximation and novel adiabatic approaches vs. quasiclassical trajectories

• Autor(a) principal: Varandas, A. J. C.
• Data de Publicação: 1998
• Outros Autores: Szichman, H.
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
• DOI: 10.1016/S0009-2614(98)00925-7
• Texto Completo: http://hdl.handle.net/10316/5277; https://doi.org/10.1016/S0009-2614(98)00925-7

We present a quantum mechanical, three-dimensional infinite-order-sudden-approximation study of the reaction using a recently reported double many-body expansion potential energy surface. The reaction is treated as coplanar, for which a 3D treatment represents still a reduced dimensionality analysis. The results are compared with experimental data and previously reported quasiclassical trajectory calculations which employed the same potential. Novel adiabatic approaches have also been developed. In comparison with the trajectory calculations and experiment, the agreement of the adiabatic results is good. Striking deficiencies are noted for the sudden approximation near the reaction threshold.