A polarization-consistent R-matrix model: application to the photoionization of molecules

We introduce a new variational R-matrix model called polarization-consistent coupled Hartree–Fock (PC-CHF). The PC-CHF model describes polarization and multi-channel effects in polyatomic molecules, whilst using a simple Hartree–Fock-like description of the ionic states. Furthermore, the model is constructed in a self-consistent manner meaning that all of the target states implied by the polarization configurations are included. The PC-CHF model is applied to three molecular targets ranging from small to intermediate i.e., H 2 O, N 2 O and formic acid (HCOOH) and the results are compared against other established R-matrix models as well as data from the literature.