skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Controversial electronic structures and energies of Fe2, $${\rm Fe}_2^ +$$ Fe 2+, and $${\rm Fe}_2^ -$$ Fe 2− resolved by RASPT2 calculations

Authors:
 [1];  [1];  [1];  [1]
  1. Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, 207 Pleasant St. SE, Minneapolis, Minnesota 55455-0431, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1224322
Grant/Contract Number:  
SC0008666
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
The Journal of Chemical Physics
Additional Journal Information:
Journal Name: The Journal of Chemical Physics Journal Volume: 141 Journal Issue: 20; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Hoyer, Chad E., Manni, Giovanni Li, Truhlar, Donald G., and Gagliardi, Laura. Controversial electronic structures and energies of Fe2, ${\rm Fe}_2^ +$ Fe 2+, and ${\rm Fe}_2^ -$ Fe 2− resolved by RASPT2 calculations. United States: N. p., 2014. Web. doi:10.1063/1.4901718.
Hoyer, Chad E., Manni, Giovanni Li, Truhlar, Donald G., & Gagliardi, Laura. Controversial electronic structures and energies of Fe2, ${\rm Fe}_2^ +$ Fe 2+, and ${\rm Fe}_2^ -$ Fe 2− resolved by RASPT2 calculations. United States. doi:10.1063/1.4901718.
Hoyer, Chad E., Manni, Giovanni Li, Truhlar, Donald G., and Gagliardi, Laura. Wed . "Controversial electronic structures and energies of Fe2, ${\rm Fe}_2^ +$ Fe 2+, and ${\rm Fe}_2^ -$ Fe 2− resolved by RASPT2 calculations". United States. doi:10.1063/1.4901718.
@article{osti_1224322,
title = {Controversial electronic structures and energies of Fe2, ${\rm Fe}_2^ +$ Fe 2+, and ${\rm Fe}_2^ -$ Fe 2− resolved by RASPT2 calculations},
author = {Hoyer, Chad E. and Manni, Giovanni Li and Truhlar, Donald G. and Gagliardi, Laura},
abstractNote = {},
doi = {10.1063/1.4901718},
journal = {The Journal of Chemical Physics},
number = 20,
volume = 141,
place = {United States},
year = {2014},
month = {11}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1063/1.4901718

Citation Metrics:
Cited by: 10 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865