| Photodissociation is at the heart of photochemistry, also is animportant embranchment in molecular reaction dynamics. Because of itssimplicity, ease of implementation and the detailed physical insight intothe dynamics obtained, time-dependent wave packet method is generallyused in photodissociation study.In order to solve time-dependent schrodinger equation, we must represent theinitial wave function on finite grids. The modified DVR3D method is applied to thedetermination of the vibrational energy levels of triatomic molecules. This method issuccessfully used in H2O and H2S systems, and the results are similar to theexperimental one.The photodissociation of triatomic system for the special case of J′= 1 isinvestigated. We discuss the photodissociation of O3 in the Hartley band. Comparedwith previous results, the treatment with J′= 1 is less likely to be valid forphotodissociation cross section and autocorrelation function, but is likely to be mostvalid for rotational state populations.It is well known that non-adiabatic effects occur in many photodissociationprocesses. We study photodissociation dynamics of triatomic molecules in severalcoupled electronic states for total angular momentum quantum number J = 0, andtime-dependent wave packet method with split-operator scheme is presented. As anexample to test our program validity, the photodissociation of CH3I is studied. Thecoupling between 1Q1 ( A′) and 1Q1 ( A′′) states has more effect on the vibrationaland rotational populations in the I channel, and the populations are changed as theeffect of coupling strength. |
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