Efficient configuration-interaction models for photoionization of molecular dimers
Abstract
We present R-matrix calculations of photoionization of molecular monomers and dimers, focusing on ammonia (NH3) and formic acid (HCOOH), utilizing configuration-interaction models including the Occupation-Restricted Multiple Active Space (ORMAS) approach. We show that ORMAS is a highly efficient choice for calculating photoionization observables, yielding results that are in excellent agreement with those obtained using the much more demanding configuration-interaction method, Complete Active Space (CAS). We demonstrate that models incorporating single and double (SD) excitations with respect to the Hartree-Fock configuration provide good agreement with experimental data. The approach developed here can be readily applied to study photoionization in complex molecular systems.
Cite
@article{arxiv.2404.01460,
title = {Efficient configuration-interaction models for photoionization of molecular dimers},
author = {Julio C Ruivo and Thomas Meltzer and Alex G Harvey and Jakub Benda and Zdeněk Mašín},
journal= {arXiv preprint arXiv:2404.01460},
year = {2024}
}