Knowledge Bank

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 $CO2$, as well as in linear molecules, such as $H2,N2$ and $CO2$. In this work, the application of this ab initio method is extended to $SF6$. Results of calculations of the photoionization cross sections for forming the $A2T1u$ ionic state are reported. An interesting feature is the near-threshold resonance in the $5t1u\to ka1g$ partial channel. A comparison is made with available experimental data.