Publication at Faculty of Mathematics and Physics |
2022
Abstract
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., H2O, N2O and formic acid (HCOOH) and the results are compared against other established R-matrix models as well as data from the literature.