Modeling the Photoelectron Angular Distributions of Molecular Anions: Roles of the Basis Set, Orbital Choice, and Geometry

Anstöter, Cate S.; Verlet, Jan R.R.

doi:10.1021/acs.jpca.1c03379

Modeling the Photoelectron Angular Distributions of Molecular Anions: Roles of the Basis Set, Orbital Choice, and Geometry

Anstöter, Cate S.; Verlet, Jan R.R.

Authors

Cate S. Anstöter

Professor Jan Verlet j.r.r.verlet@durham.ac.uk
Professor

Abstract

A study investigating the effect of the basis set, orbital choice, and geometry on the modeling of photoelectron angular distributions (PADs) of molecular anions is presented. Experimental and modeled PADs for a number of molecular anions, including both closed- and open-shell systems, are considered. Guidelines are suggested for chemists who wish to design calculations to capture the correct chemical physics of the anisotropy of photodetachment, while balancing the computational cost associated with larger molecular anions.

Citation

Anstöter, C. S., & Verlet, J. R. (2021). Modeling the Photoelectron Angular Distributions of Molecular Anions: Roles of the Basis Set, Orbital Choice, and Geometry. The Journal of Physical Chemistry A, 125(22), 4888-4895. https://doi.org/10.1021/acs.jpca.1c03379

Journal Article Type	Article
Online Publication Date	May 27, 2021
Publication Date	Jun 10, 2021
Deposit Date	Jul 30, 2021
Publicly Available Date	May 27, 2022
Journal	The Journal of Physical Chemistry A
Print ISSN	1089-5639
Electronic ISSN	1520-5215
Publisher	American Chemical Society
Peer Reviewed	Peer Reviewed
Volume	125
Issue	22
Pages	4888-4895
DOI	https://doi.org/10.1021/acs.jpca.1c03379

Files

Accepted Journal Article (2 Mb)
PDF

Copyright Statement
This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry A, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpca.1c03379