TITLE

Multiconfigurational time-dependent Hartree study of complex dynamics: Photodissociation of NO2

AUTHOR(S)
Manthe, U.; Meyer, H.-D.; Cederbaum, L. S.
PUB. DATE
December 1992
SOURCE
Journal of Chemical Physics;12/15/1992, Vol. 97 Issue 12, p9062
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The multiconfigurational time-dependent Hartree (MCTDH) approach is applied to an example showing very complex dynamics: the wave-packet dynamics on the three-dimensional B2 potential-energy surface of NO2. The ability of the MCTDH scheme to describe accurately the severe splitting of the wave packet on a saddle-shaped surface is demonstrated. Internal checks of the MCTDH calculation enable us to assess the degree of convergence without the need to resort to a numerically exact wave-packet calculation. As a representative observable the photodissociation spectrum is calculated and discussed. The A1/B2 vibronic coupling is neglected in our study, but the dynamics on the diabatic B2 surface is treated in its full three dimensionality.
ACCESSION #
7629201

 

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