Modeling the Photoelectron Angular Distributions of Molecular Anions: Roles of the Basis Set, Orbital Choice, and Geometry.
Publication type: Journal Article
Publication date: 2021-05-27
scimago Q2
wos Q2
SJR: 0.634
CiteScore: 4.8
Impact factor: 2.8
ISSN: 10895639, 15205215
PubMed ID:
34042462
Physical and Theoretical Chemistry
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.
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13
Total citations:
13
Citations from 2024:
3
(23.07%)
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Anstöter C. S., Verlet J. R. Modeling the Photoelectron Angular Distributions of Molecular Anions: Roles of the Basis Set, Orbital Choice, and Geometry. // Journal of Physical Chemistry A. 2021. Vol. 125. No. 22. pp. 4888-4895.
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Anstöter C. S., Verlet J. R. Modeling the Photoelectron Angular Distributions of Molecular Anions: Roles of the Basis Set, Orbital Choice, and Geometry. // Journal of Physical Chemistry A. 2021. Vol. 125. No. 22. pp. 4888-4895.
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RIS
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TY - JOUR
DO - 10.1021/acs.jpca.1c03379
UR - https://doi.org/10.1021/acs.jpca.1c03379
TI - Modeling the Photoelectron Angular Distributions of Molecular Anions: Roles of the Basis Set, Orbital Choice, and Geometry.
T2 - Journal of Physical Chemistry A
AU - Anstöter, Cate S.
AU - Verlet, Jan R. R.
PY - 2021
DA - 2021/05/27
PB - American Chemical Society (ACS)
SP - 4888-4895
IS - 22
VL - 125
PMID - 34042462
SN - 1089-5639
SN - 1520-5215
ER -
Cite this
BibTex (up to 50 authors)
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@article{2021_Anstöter,
author = {Cate S. Anstöter and Jan R. R. Verlet},
title = {Modeling the Photoelectron Angular Distributions of Molecular Anions: Roles of the Basis Set, Orbital Choice, and Geometry.},
journal = {Journal of Physical Chemistry A},
year = {2021},
volume = {125},
publisher = {American Chemical Society (ACS)},
month = {may},
url = {https://doi.org/10.1021/acs.jpca.1c03379},
number = {22},
pages = {4888--4895},
doi = {10.1021/acs.jpca.1c03379}
}
Cite this
MLA
Copy
Anstöter, Cate S., and Jan R. R. Verlet. “Modeling the Photoelectron Angular Distributions of Molecular Anions: Roles of the Basis Set, Orbital Choice, and Geometry..” Journal of Physical Chemistry A, vol. 125, no. 22, May. 2021, pp. 4888-4895. https://doi.org/10.1021/acs.jpca.1c03379.
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