✍ Scribed by J. Morales; A. Palma; E. Poulain
No coin nor oath required. For personal study only.
Analytical expressions for the square of the spherical average of Fourier transforms of Gaussian type orbitals (GTO's) are given. A direct application of these expressions to the calculation of molecular photoionization cross sections is considered under the generalized sudden (GSA) and dipole (DA) Approximations. Numerical calculations were done on the CO molecule using bound orbitals obtained by ab initio LCAO–MO calculations with Gaussian basis sets. The results are in good agreement with experiments. Those obtained by the GSA method however, suggest a limitation in its use: the GSA method is only applicable when comparing photoionization intensities of neighboring ionization energy orbitals. Applications to other molecules are immediate.
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