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Title: Importance of self-interaction-error removal in density functional calculations on water cluster anions

Abstract

Removing self-interaction errors in density functional approximations results in significantly improved vertical detachment energies of water anions and is essential for obtaining orbital energies consistent with electron binding energies.

Authors:
ORCiD logo [1];  [1]; ORCiD logo [2]; ORCiD logo [1]; ORCiD logo [3]; ORCiD logo [2]
  1. Department of Physics, The University of Texas at El Paso, El Paso, USA
  2. Department of Physics, The University of Texas at El Paso, El Paso, USA, Computational Science Program
  3. Physics Department and Science of Advanced Materials Program, Central Michigan University, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1581027
Grant/Contract Number:  
SC0018331; SC0006818
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Vargas, Jorge, Ufondu, Peter, Baruah, Tunna, Yamamoto, Yoh, Jackson, Koblar A., and Zope, Rajendra R. Importance of self-interaction-error removal in density functional calculations on water cluster anions. United Kingdom: N. p., 2020. Web. doi:10.1039/C9CP06106A.
Vargas, Jorge, Ufondu, Peter, Baruah, Tunna, Yamamoto, Yoh, Jackson, Koblar A., & Zope, Rajendra R. Importance of self-interaction-error removal in density functional calculations on water cluster anions. United Kingdom. doi:10.1039/C9CP06106A.
Vargas, Jorge, Ufondu, Peter, Baruah, Tunna, Yamamoto, Yoh, Jackson, Koblar A., and Zope, Rajendra R. Wed . "Importance of self-interaction-error removal in density functional calculations on water cluster anions". United Kingdom. doi:10.1039/C9CP06106A.
@article{osti_1581027,
title = {Importance of self-interaction-error removal in density functional calculations on water cluster anions},
author = {Vargas, Jorge and Ufondu, Peter and Baruah, Tunna and Yamamoto, Yoh and Jackson, Koblar A. and Zope, Rajendra R.},
abstractNote = {Removing self-interaction errors in density functional approximations results in significantly improved vertical detachment energies of water anions and is essential for obtaining orbital energies consistent with electron binding energies.},
doi = {10.1039/C9CP06106A},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = ,
volume = ,
place = {United Kingdom},
year = {2020},
month = {1}
}

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