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

Article

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

Metzler, T.; Mašín, Z.

J. Phys. B: At. Mol. Phys. 55(3), 13 (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.

Institute authors

Mašín, Zdeněk

BibTeX

@article{UTF926,
  author        = {Metzler, T. and Mašín, Z.},
  title         = {{A polarization-consistent R-matrix model: application to the photoionization of molecules}},
  journal       = {J. Phys. B: At. Mol. Phys.},
  volume        = {55},
  number        = {3},
  pages         = {13},
  year          = {2022},
  month         = {2},
  doi           = {10.1088/1361-6455/ac4d74},
}