PHOTOIONIZATION CROSS SECTIONS FOR $SF_{6}$ BY THE COMPLEX BASIS FUNCTION METHOD
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Date
1987
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Publisher
Ohio State University
Abstract
In the complex-basis-function method the photoionization cross section is computed from a representation of the resolvent of the molecular electronic Hamiltonian in a basis set consisting of a mixture of real and complex Gaussian basis functions. Previously, this method has been successfully applied in a nonlinear system, the bending vibrational mode of $CO_{2}$, as well as in linear molecules, such as $H_{2}, N_{2}$ and $CO_{2}$. In this work, the application of this ab initio method is extended to $SF_{6}$. Results of calculations of the photoionization cross sections for forming the $A^{2}T_{1u}$ ionic state are reported. An interesting feature is the near-threshold resonance in the $5t_{1u}\rightarrow ka_{1g}$ partial channel. A comparison is made with available experimental data.
Description
Author Institution: Department of Chemistry, The Ohio State University