Anstöter, Cate S. and Verlet, Jan R. R. (2021) 'Modeling the Photoelectron Angular Distributions of Molecular Anions: Roles of the Basis Set, Orbital Choice, and Geometry.', Journal of physical chemistry A., 125 (22). pp. 4888-4895.
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.
| Item Type: | Article |
|---|---|
| Full text: | (AM) Accepted Manuscript Download PDF (1971Kb) |
| Status: | Peer-reviewed |
| Publisher Web site: | https://doi.org/10.1021/acs.jpca.1c03379 |
| Publisher 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 |
| Date accepted: | No date available |
| Date deposited: | 30 July 2021 |
| Date of first online publication: | 27 May 2021 |
| Date first made open access: | 27 May 2022 |
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