Quantum exact three-dimensional study of the photodissociation of the ozone molecule

We present an exact three-dimensional quantum study of the dissociation of the ozone molecule on a single potential-energy surface (1B2). The wave function has been discretized on a three-dimensional grid, in conjunction with a mixed pseudospectral scheme in order to represent the action of the Hami...

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Bibliographic Details
Published in:The Journal of chemical physics 1990, Vol.92 (1), p.247-253
Main Authors: LE QUERE, F, LEFORESTIER, C
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Exact sciences and technology
Molecular properties and interactions with photons
Photon interactions with molecules
Physics
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Summary:We present an exact three-dimensional quantum study of the dissociation of the ozone molecule on a single potential-energy surface (1B2). The wave function has been discretized on a three-dimensional grid, in conjunction with a mixed pseudospectral scheme in order to represent the action of the Hamiltonian operator on it. The correlation function (Fourier transform of the total cross section) has been computed within the time formulation. This function was obtained by means of the Lanczos algorithm, without any actual propagation of the initial wave packet on the upper surface. A calculation performed for the total angular momentum value J=0, reproduces the characteristic features of the experimental correlation function (recurrence times).
ISSN:0021-9606
1089-7690
DOI:10.1063/1.458471