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Title: Cluster embedding of ionic systems: Point charges and extended ions

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2]
  1. Department of Chemistry, University of North Texas, Denton, Texas 76203-5017, USA
  2. Pacific Northwest National Laboratory, Richland, Washington 99352, USA
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1605894
Report Number(s):
PNNL-SA-147745
Journal ID: ISSN 0021-9606
Grant/Contract Number:  
DE-AC05-76RL01830
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 151; Journal Issue: 4; Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English

Citation Formats

Bagus, Paul S., Sassi, Michel J., and Rosso, Kevin M. Cluster embedding of ionic systems: Point charges and extended ions. United States: N. p., 2019. Web. doi:10.1063/1.5108728.
Bagus, Paul S., Sassi, Michel J., & Rosso, Kevin M. Cluster embedding of ionic systems: Point charges and extended ions. United States. doi:10.1063/1.5108728.
Bagus, Paul S., Sassi, Michel J., and Rosso, Kevin M. Sun . "Cluster embedding of ionic systems: Point charges and extended ions". United States. doi:10.1063/1.5108728.
@article{osti_1605894,
title = {Cluster embedding of ionic systems: Point charges and extended ions},
author = {Bagus, Paul S. and Sassi, Michel J. and Rosso, Kevin M.},
abstractNote = {},
doi = {10.1063/1.5108728},
journal = {Journal of Chemical Physics},
number = 4,
volume = 151,
place = {United States},
year = {2019},
month = {7}
}

Journal Article:
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Works referenced in this record:

Ab initio molecular simulations with numeric atom-centered orbitals
journal, November 2009

  • Blum, Volker; Gehrke, Ralf; Hanke, Felix
  • Computer Physics Communications, Vol. 180, Issue 11
  • DOI: 10.1016/j.cpc.2009.06.022

Covalent bonding in heavy metal oxides
journal, April 2017

  • Bagus, Paul S.; Nelin, Connie J.; Hrovat, Dave A.
  • The Journal of Chemical Physics, Vol. 146, Issue 13
  • DOI: 10.1063/1.4979018

Quantum chemical analysis of the bond lengths in fn and fn−1d1 states of Ce3+, Pr3+, Pa4+, and U4+ defects in chloride hosts
journal, August 2003

  • Barandiarán, Zoila; Seijo, Luis
  • The Journal of Chemical Physics, Vol. 119, Issue 7
  • DOI: 10.1063/1.1590952

The interpretation of XPS spectra: Insights into materials properties
journal, June 2013


Extracting Chemical Information from XPS Spectra: A Perspective
journal, May 2018


Analysis of X-ray adsorption edges: L 2,3 edge of FeCl 4
journal, December 2017

  • Bagus, Paul S.; Nelin, Connie J.; Ilton, Eugene S.
  • The Journal of Chemical Physics, Vol. 147, Issue 22
  • DOI: 10.1063/1.5006223

Theoretical analysis of the U L 3 -edge NEXAFS in U oxides
journal, January 2014

  • Nelin, Connie J.; Bagus, Paul S.; Ilton, Eugene S.
  • RSC Adv., Vol. 4, Issue 14
  • DOI: 10.1039/c3ra46738d

The role of the 5f valence orbitals of early actinides in chemical bonding
journal, July 2017

  • Vitova, T.; Pidchenko, I.; Fellhauer, D.
  • Nature Communications, Vol. 8, Issue 1
  • DOI: 10.1038/ncomms16053

Multiconfigurational Self-Consistent Field Theory with Density Matrix Embedding: The Localized Active Space Self-Consistent Field Method
journal, November 2018

  • Hermes, Matthew R.; Gagliardi, Laura
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 2
  • DOI: 10.1021/acs.jctc.8b01009

Combining Wave Function Methods with Density Functional Theory for Excited States
journal, April 2018


Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory
journal, January 2008

  • Gomes, André Severo Pereira; Jacob, Christoph R.; Visscher, Lucas
  • Physical Chemistry Chemical Physics, Vol. 10, Issue 35
  • DOI: 10.1039/b805739g

Density functional theory with an approximate kinetic energy functional applied to study structure and stability of weak van der Waals complexes
journal, April 1998

  • Wesołowski, T. A.; Ellinger, Y.; Weber, J.
  • The Journal of Chemical Physics, Vol. 108, Issue 15
  • DOI: 10.1063/1.476018

Embedding a multideterminantal wave function in an orbital-free environment
journal, January 2008


Frozen density functional approach for ab initio calculations of solvated molecules
journal, July 1993

  • Wesolowski, Tomasz Adam; Warshel, Arieh
  • The Journal of Physical Chemistry, Vol. 97, Issue 30
  • DOI: 10.1021/j100132a040

General Purpose Electrostatic Embedding Potential
journal, February 2010

  • Sushko, Peter V.; Abarenkov, Igor V.
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 4
  • DOI: 10.1021/ct900480p

Covalent interactions in oxides
journal, June 2014


A New Mechanism For XPS Line Broadening: The 2p-XPS of Ti(IV)
journal, July 2018

  • Bagus, Paul S.; Nelin, Connie J.; Brundle, C. R.
  • The Journal of Physical Chemistry C, Vol. 123, Issue 13
  • DOI: 10.1021/acs.jpcc.8b05576

Decomposition of the chemisorption bond by constrained variations: Order of the variations and construction of the variational spaces
journal, June 1992

  • Bagus, Paul S.; Illas, Francesc
  • The Journal of Chemical Physics, Vol. 96, Issue 12
  • DOI: 10.1063/1.462875

Relativistic quantum chemistry: the MOLFDIR program package
journal, June 1994


A new analysis of charge transfer and polarization for ligand–metal bonding: Model studies of Al 4 CO and Al 4 NH 3
journal, May 1984

  • Bagus, Paul S.; Hermann, K.; Bauschlicher, Charles W.
  • The Journal of Chemical Physics, Vol. 80, Issue 9
  • DOI: 10.1063/1.447215

The effect of symmetry on the U L 3 NEXAFS of octahedral coordinated uranium( vi )
journal, March 2017

  • Bagus, Paul S.; Nelin, Connie J.; Ilton, Eugene S.
  • The Journal of Chemical Physics, Vol. 146, Issue 11
  • DOI: 10.1063/1.4978481