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

Anstöter, Cate S.; Verlet, Jan R.R.

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
• Public URL: https://durham-repository.worktribe.com/output/1238531