We stress the advantages of solving directly the equations of perturbation theory by CI expansion instead of using the sum-over states formulation of two-photon absorption. A formula to compute the matrix element entering the expression for the cross section taking into account the nuclear degrees of freedom is derived from the Karplus-Kolker variational principle. Numerical applications to H2 are presented.
The evaluation of two-photon absorptivities in molecules in the adiabatic approximation by CI expansion
A Degli Esposti;
1983
Abstract
We stress the advantages of solving directly the equations of perturbation theory by CI expansion instead of using the sum-over states formulation of two-photon absorption. A formula to compute the matrix element entering the expression for the cross section taking into account the nuclear degrees of freedom is derived from the Karplus-Kolker variational principle. Numerical applications to H2 are presented.File in questo prodotto:
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