Quantum Dynamical Rate Constant for the H + O3 Reaction Using a Six-Dimensional Double Many-Body Expansion Potential Energy Surface

• Autor(a) principal: Szichman, H.
• Data de Publicação: 1997
• Outros Autores: Baer, M., Varandas, A. J. C.
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
• Texto Completo: http://hdl.handle.net/10316/10322; https://doi.org/10.1021/jp9717608

We present a quantum mechanical, three-dimensional, infinite-orden-sudden-approximation study of the H + O3 atmospheric reaction using a recently reported double many-body expansion potential energy surface for ground-state HO3. The results are compared with existing experimental data and previously reported quasiclassical trajectory calculations which employed the same interaction potential. Agreement with the recommended experimental data is moderate, but encouraging when compared with the data of Clyne and Monkhouse, which extends over the range of temperatures 300 ≤ T/K ≤ 650, and with the recent measurement of Greenblatt and Wiesenfeld for T = 300 K. In comparison with the classical trajectory results, the agreement is also moderate, the differences being attributed to both methodological approximations in the quantum formalism and the problem of zero-point energy leakage in classical dynamics.