Multiconfiguration time-dependent Hartree studies of the Cl2Ne vibrational predissociation dynamics

Fang, Jian-Yun; Guo, Hua
February 1995
Journal of Chemical Physics;2/1/1995, Vol. 102 Issue 5, p1944
Academic Journal
The vibrational predissociation of a van der Waals complex (Cl2Ne) is studied using a method based on the multiconfiguration time-dependent Hartree approximation. The three-dimensional wave function is first expanded to the time-independent Cl2 vibrational bases and the Hartree approximation is then imposed on the channel wave functions. The wave packets are propagated for a few picoseconds and five configurations are found to give convergent results. The decay lifetimes, product state distributions and the wave packet dynamics are compared with exact results and the agreement is found to be generally satisfactory. It is found that the decay depends sensitively on the quality of the initial resonance wave function and the single configuration TDH gives only a crude approximation of the dissociation dynamics. © 1995 American Institute of Physics.


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