https://doi.org/10.1140/epjd/e2013-40366-0
Regular Article
Wave packet study of the methyl iodide photodissociation dynamics in the 266−333 nm wavelength range
1
Departamento de Física Atómica, Molecular y de AgregadosInstituto de Física
Fundamental, Consejo Superior de Investigaciones Científicas,
Serrano 123, 28006
Madrid, Spain
2
Departamento de Química Física I, Facultad de Ciencias Químicas,
and Unidad Asociada de I+D+i al Consejo Superior de Investigaciones Científicas,
Universidad Complutense de Madrid, 28040
Madrid,
Spain
a e-mail: garciavela@iff.csic.es
Received:
18
June
2013
Received in final form:
24
September
2013
Published online:
17
December
2013
Photolysis of CH3I is studied in the range of excitation wavelengths λ = 266−333 nm using a three-dimensional wave packet method. The aim is to try to clarify some discrepancies arisen in different experiments for the vibrational distributions of the CH3 (ν2) fragment (being ν2 the umbrella bend mode or the symmetric deformation mode of the CH3 group) produced through the channel CH3 (ν2) + I(2P3/2). The simulations predict non-statistical vibrational distributions peaking at ν2 = 1 in the range λ = 266−315 nm, and a change to statistical behavior with a maximum at ν2 = 0 for longer wavelengths. The calculations agree qualitatively with all the available experiments for λ = 266−280 nm. For λ ≥ 298 nm theory is consistent with one of the experiments and disagrees with the other two.
Key words: Molecular Physics and Chemical Physics
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag 2013