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Divergent Stabilities of Tetravalent Cerium, Uranium, and Neptunium Imidophosphorane Complexes**
Abstract
Abstract The study of the redox chemistry of mid‐actinides (U−Pu) has historically relied on cerium as a model, due to the accessibility of trivalent and tetravalent oxidation states for these ions. Recently, dramatic shifts of lanthanide 4+/3+ non‐aqueous redox couples have been established within a homoleptic imidophosphorane ligand framework. Herein we extend the chemistry of the imidophosphorane ligand (NPC=[N=P t Bu(pyrr) 2 ] − ; pyrr=pyrrolidinyl) to tetrahomoleptic NPC complexes of neptunium and cerium ( 1‐M , 2‐M , M=Np, Ce) and present comparative structural, electrochemical, and theoretical studies of these complexes. Large cathodic shifts in the M 4+/3+ (M=Ce, U, Np) couples underpin the stabilization of higher metal oxidation states owing to the strongly donating nature of the NPC ligands, providing access to the U 5+/4+ , U 6+/5+ , and to an unprecedented, well‐behaved Np 5+/4+ redox couple. The differences in the chemical redox properties of the U vs . Ce and Np complexes are rationalized based on their redox potentials, degree of structural rearrangement upon reduction/oxidation, relative molecular orbital energies, and orbital composition analyses employing density functional theory.
- Authors:
-
[1];
[1];
[2];
[1];
[1];
[2];
- School of Chemistry and Biochemistry Georgia Institute of Technology Atlanta GA 30332-0400 USA
- Department of Chemistry The University of Akron Akron OH 44325-3601 USA
- School of Chemistry and Biochemistry Georgia Institute of Technology Atlanta GA 30332-0400 USA, Nuclear and Radiological Engineering Program Georgia Institute of Technology Atlanta GA 30332-0400 USA
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1994887
- Grant/Contract Number:
- SC0019385
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Angewandte Chemie
- Additional Journal Information:
- Journal Name: Angewandte Chemie Journal Volume: 135 Journal Issue: 34; Journal ID: ISSN 0044-8249
- Publisher:
- Wiley Blackwell (John Wiley & Sons)
- Country of Publication:
- Germany
- Language:
- English
Citation Formats
Otte, Kaitlyn S., Niklas, Julie E., Studvick, Chad M., Boggiano, Andrew C., Bacsa, John, Popov, Ivan A., and La Pierre, Henry S. Divergent Stabilities of Tetravalent Cerium, Uranium, and Neptunium Imidophosphorane Complexes**. Germany: N. p., 2023.
Web. doi:10.1002/ange.202306580.
Otte, Kaitlyn S., Niklas, Julie E., Studvick, Chad M., Boggiano, Andrew C., Bacsa, John, Popov, Ivan A., & La Pierre, Henry S. Divergent Stabilities of Tetravalent Cerium, Uranium, and Neptunium Imidophosphorane Complexes**. Germany. https://doi.org/10.1002/ange.202306580
Otte, Kaitlyn S., Niklas, Julie E., Studvick, Chad M., Boggiano, Andrew C., Bacsa, John, Popov, Ivan A., and La Pierre, Henry S. Thu .
"Divergent Stabilities of Tetravalent Cerium, Uranium, and Neptunium Imidophosphorane Complexes**". Germany. https://doi.org/10.1002/ange.202306580.
@article{osti_1994887,
title = {Divergent Stabilities of Tetravalent Cerium, Uranium, and Neptunium Imidophosphorane Complexes**},
author = {Otte, Kaitlyn S. and Niklas, Julie E. and Studvick, Chad M. and Boggiano, Andrew C. and Bacsa, John and Popov, Ivan A. and La Pierre, Henry S.},
abstractNote = {Abstract The study of the redox chemistry of mid‐actinides (U−Pu) has historically relied on cerium as a model, due to the accessibility of trivalent and tetravalent oxidation states for these ions. Recently, dramatic shifts of lanthanide 4+/3+ non‐aqueous redox couples have been established within a homoleptic imidophosphorane ligand framework. Herein we extend the chemistry of the imidophosphorane ligand (NPC=[N=P t Bu(pyrr) 2 ] − ; pyrr=pyrrolidinyl) to tetrahomoleptic NPC complexes of neptunium and cerium ( 1‐M , 2‐M , M=Np, Ce) and present comparative structural, electrochemical, and theoretical studies of these complexes. Large cathodic shifts in the M 4+/3+ (M=Ce, U, Np) couples underpin the stabilization of higher metal oxidation states owing to the strongly donating nature of the NPC ligands, providing access to the U 5+/4+ , U 6+/5+ , and to an unprecedented, well‐behaved Np 5+/4+ redox couple. The differences in the chemical redox properties of the U vs . Ce and Np complexes are rationalized based on their redox potentials, degree of structural rearrangement upon reduction/oxidation, relative molecular orbital energies, and orbital composition analyses employing density functional theory.},
doi = {10.1002/ange.202306580},
journal = {Angewandte Chemie},
number = 34,
volume = 135,
place = {Germany},
year = {Thu Jul 13 00:00:00 EDT 2023},
month = {Thu Jul 13 00:00:00 EDT 2023}
}
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Works referenced in this record:
Unprecedented pairs of uranium (iv /v ) hydroxido and (iv /v /vi ) oxido complexes supported by a seven-coordinate cyclen-anchored tris-aryloxide ligand
journal, January 2022
- Löffler, Sascha T.; Hümmer, Julian; Scheurer, Andreas
- Chemical Science, Vol. 13, Issue 38
Diethyl ether adducts of trivalent lanthanide iodides
journal, January 2019
- Gompa, Thaige P.; Rice, Natalie T.; Russo, Dominic R.
- Dalton Transactions, Vol. 48, Issue 23
Spectroscopic and electrochemical characterization of a Pr4+ imidophosphorane complex and the redox chemistry of Nd3+ and Dy3+ complexes
journal, January 2022
- Rice, Natalie T.; Popov, Ivan A.; Carlson, Rebecca K.
- Dalton Transactions, Vol. 51, Issue 17
[AnI 3 (THF) 4 ] (An = Np, Pu) Preparation Bypassing An 0 Metal Precursors: Access to Np 3+ /Pu 3+ Nonaqueous and Organometallic Complexes
journal, December 2021
- Goodwin, Conrad A. P.; Janicke, Michael T.; Scott, Brian L.
- Journal of the American Chemical Society, Vol. 143, Issue 49
Some ethoxide compounds of neptunium
journal, April 1967
- Samulski, E. T.; Karraker, D. G.
- Journal of Inorganic and Nuclear Chemistry, Vol. 29, Issue 4
Electrochemical study of triscyclopentadienyluranium complexes
journal, July 1988
- Ossola, F.; Zanella, P.; Ugo, P.
- Inorganica Chimica Acta, Vol. 147, Issue 1
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976
- Shannon, R. D.
- Acta Crystallographica Section A, Vol. 32, Issue 5, p. 751-767
Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination
journal, January 2015
- Krause, Lennard; Herbst-Irmer, Regine; Sheldrick, George M.
- Journal of Applied Crystallography, Vol. 48, Issue 1
The Cambridge Structural Database
journal, April 2016
- Groom, Colin R.; Bruno, Ian J.; Lightfoot, Matthew P.
- Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 72, Issue 2, p. 171-179
Anomalous One-Electron Processes in the Chemistry of Uranium Nitrogen Multiple Bonds
journal, August 2014
- Mullane, Kimberly C.; Lewis, Andrew J.; Yin, Haolin
- Inorganic Chemistry, Vol. 53, Issue 17
Organometallic Neptunium Chemistry
journal, August 2017
- Arnold, Polly L.; Dutkiewicz, Michał S.; Walter, Olaf
- Chemical Reviews, Vol. 117, Issue 17
Complexation and redox chemistry of neptunium, plutonium and americium with a hydroxylaminato ligand
journal, January 2021
- Su, Jing; Cheisson, Thibault; McSkimming, Alex
- Chemical Science, Vol. 12, Issue 40
New applications of integral equations methods for solvation continuum models: ionic solutions and liquid crystals
journal, January 1998
- Cancès, Eric; Mennucci, Benedetta
- Journal of Mathematical Chemistry, Vol. 23, Issue 3/4, p. 309-326
Evaluating Electron‐Transfer Reactivity of Complexes of Actinides in +2 and +3 Oxidation States by using EPR Spectroscopy
journal, January 2020
- Moehring, Samuel A.; Evans, William J.
- Chemistry – A European Journal, Vol. 26, Issue 7
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
journal, January 1985
- Hay, P. Jeffrey; Wadt, Willard R.
- The Journal of Chemical Physics, Vol. 82, Issue 1, p. 299-310
Identification of the Formal +2 Oxidation State of Plutonium: Synthesis and Characterization of {Pu II [C 5 H 3 (SiMe 3 ) 2 ] 3 } −
journal, March 2017
- Windorff, Cory J.; Chen, Guo P.; Cross, Justin N.
- Journal of the American Chemical Society, Vol. 139, Issue 11
Identification of the Formal +2 Oxidation State of Neptunium: Synthesis and Structural Characterization of {Np II [C 5 H 3 (SiMe 3 ) 2 ] 3 } 1–
journal, May 2018
- Su, Jing; Windorff, Cory J.; Batista, Enrique R.
- Journal of the American Chemical Society, Vol. 140, Issue 24
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
journal, January 1980
- Krishnan, R.; Binkley, J. S.; Seeger, R.
- The Journal of Chemical Physics, Vol. 72, Issue 1
Identification of Oxidation State +1 in a Molecular Uranium Complex
journal, September 2022
- Barluzzi, Luciano; Giblin, Sean R.; Mansikkamäki, Akseli
- Journal of the American Chemical Society, Vol. 144, Issue 40
Revised Basis Sets for the LANL Effective Core Potentials
journal, June 2008
- Roy, Lindsay E.; Hay, P. Jeffrey; Martin, Richard L.
- Journal of Chemical Theory and Computation, Vol. 4, Issue 7
A Uranium(II) Arene Complex That Acts as a Uranium(I) Synthon
journal, November 2021
- Straub, Mark D.; Ouellette, Erik T.; Boreen, Michael A.
- Journal of the American Chemical Society, Vol. 143, Issue 47
Homoleptic Imidophosphorane Stabilization of Tetravalent Cerium
journal, March 2019
- Rice, Natalie T.; Su, Jing; Gompa, Thaige P.
- Inorganic Chemistry, Vol. 58, Issue 8
Transmetalation and Double Metal Exchange: A Convenient Route to Organolithium Compounds of the Benzyl and Allyl Type
journal, June 1973
- Schlosser, Manfred; Hartmann, J�rgen
- Angewandte Chemie International Edition in English, Vol. 12, Issue 6
OLEX2 : a complete structure solution, refinement and analysis program
journal, January 2009
- Dolomanov, Oleg V.; Bourhis, Luc J.; Gildea, Richard J.
- Journal of Applied Crystallography, Vol. 42, Issue 2
Two-Electron Oxidative Atom Transfer at a Homoleptic, Tetravalent Uranium Complex
journal, April 2020
- Rice, Natalie T.; McCabe, Karl; Bacsa, John
- Journal of the American Chemical Society, Vol. 142, Issue 16
Valence basis sets for relativistic energy-consistent small-core lanthanide pseudopotentials
journal, October 2001
- Cao, Xiaoyan; Dolg, Michael
- The Journal of Chemical Physics, Vol. 115, Issue 16
The Electron Affinity as the Highest Occupied Anion Orbital Energy with a Sufficiently Accurate Approximation of the Exact Kohn–Sham Potential
journal, December 2019
- Amati, M.; Stoia, S.; Baerends, E. J.
- Journal of Chemical Theory and Computation, Vol. 16, Issue 1
Ligand Control of Oxidation and Crystallographic Disorder in the Isolation of Hexavalent Uranium Mono-Oxo Complexes
journal, January 2023
- Niklas, Julie E.; Studvick, Chad M.; Bacsa, John
- Inorganic Chemistry, Vol. 62, Issue 5
A Pseudotetrahedral Uranium(V) Complex
journal, June 2018
- Tondreau, Aaron M.; Duignan, Thomas J.; Stein, Benjamin W.
- Inorganic Chemistry, Vol. 57, Issue 14
Homoleptic Acetylacetonate (acac) and β-Ketoiminate (acnac) Complexes of Uranium
journal, January 2023
- Waldschmidt, Pablo; Riedhammer, Judith; Hartline, Douglas R.
- Inorganic Chemistry, Vol. 62, Issue 5
A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics
journal, August 1997
- Cancès, E.; Mennucci, B.; Tomasi, J.
- The Journal of Chemical Physics, Vol. 107, Issue 8
Identification of the +2 Oxidation State for Uranium in a Crystalline Molecular Complex, [K(2.2.2-Cryptand)][(C 5 H 4 SiMe 3 ) 3 U]
journal, August 2013
- MacDonald, Matthew R.; Fieser, Megan E.; Bates, Jefferson E.
- Journal of the American Chemical Society, Vol. 135, Issue 36
Accessing the +IV Oxidation State in Molecular Complexes of Praseodymium
journal, March 2020
- Willauer, Aurélien R.; Palumbo, Chad T.; Fadaei-Tirani, Farzaneh
- Journal of the American Chemical Society, Vol. 142, Issue 12
Probing the Chemistry, Electronic Structure and Redox Energetics in Organometallic Pentavalent Uranium Complexes
journal, December 2008
- Graves, Christopher R.; Vaughn, Anthony E.; Schelter, Eric J.
- Inorganic Chemistry, Vol. 47, Issue 24
Two Neptunium(III) Mellitate Coordination Polymers: Completing the Series Np–Cf of Trans-Uranic An(III) Mellitates
journal, October 2022
- Beck, Nicholas B.; Bai, Zhuanling; Brannon, Jacob P.
- Inorganic Chemistry, Vol. 61, Issue 44
SHELXT – Integrated space-group and crystal-structure determination
journal, January 2015
- Sheldrick, George M.
- Acta Crystallographica Section A Foundations and Advances, Vol. 71, Issue 1, p. 3-8
Calculation of One-Electron Redox Potentials Revisited. Is It Possible to Calculate Accurate Potentials with Density Functional Methods?
journal, June 2009
- Roy, Lindsay E.; Jakubikova, Elena; Guthrie, M. Graham
- The Journal of Physical Chemistry A, Vol. 113, Issue 24
Could new U( ii ) complexes be accessible via tuning hybrid heterocalix[4]arene? A theoretical study of redox and structural properties
journal, January 2018
- Zhao, Hong-Bo; Zheng, Ming; Schreckenbach, Georg
- Dalton Transactions, Vol. 47, Issue 7
A Linear trans -Bis(imido) Neptunium(V) Actinyl Analog: Np V (NDipp) 2 ( t Bu 2 bipy) 2 Cl (Dipp = 2,6- i Pr 2 C 6 H 3 )
journal, July 2015
- Brown, Jessie L.; Batista, Enrique R.; Boncella, James M.
- Journal of the American Chemical Society, Vol. 137, Issue 30
Exploring the Oxidation States of Neptunium with Schiff Base Coordination Complexes
journal, November 2020
- Klamm, Bonnie E.; Windorff, Cory J.; Celis-Barros, Cristian
- Inorganic Chemistry, Vol. 59, Issue 24
Homoleptic Cerium(III) and Cerium(IV) Nitroxide Complexes: Significant Stabilization of the 4+ Oxidation State
journal, September 2013
- Bogart, Justin A.; Lewis, Andrew J.; Medling, Scott A.
- Inorganic Chemistry, Vol. 52, Issue 19
Highly electron rich alkyl- and dialkyl-N-pyrrolidinyl phosphines: an evaluation of their electronic and structural properties
journal, February 2002
- Clarke, Matthew L.; Holliday, Gemma L.; Slawin, Alexandra M. Z.
- Journal of the Chemical Society, Dalton Transactions, Issue 6
Cyclic voltammetric study of organoactinide compounds of uranium(IV) and neptunium(IV). Ligand effects on the M(IV)/M(III) couple
journal, July 1988
- Sonnenberger, David C.; Gaudiello, John G.
- Inorganic Chemistry, Vol. 27, Issue 15
Molecular Complex of Tb in the +4 Oxidation State
journal, June 2019
- Palumbo, Chad T.; Zivkovic, Ivica; Scopelliti, Rosario
- Journal of the American Chemical Society, Vol. 141, Issue 25
Tetrakis(bis(trimethylsilyl)amido)uranium(IV): Synthesis and Reactivity
journal, June 2013
- Lewis, Andrew J.; Williams, Ursula J.; Carroll, Patrick J.
- Inorganic Chemistry, Vol. 52, Issue 13
Design, Isolation, and Spectroscopic Analysis of a Tetravalent Terbium Complex
journal, July 2019
- Rice, Natalie T.; Popov, Ivan A.; Russo, Dominic R.
- Journal of the American Chemical Society, Vol. 141, Issue 33
Redox and structural properties of accessible actinide(ii ) metallocalixarenes (Ac to Pu): a relativistic DFT study
journal, January 2020
- Niu, Shuai; Cai, Hong-Xue; Zhao, Hong-Bo
- RSC Advances, Vol. 10, Issue 45
Isolation of U( ii ) compounds using strong donor ligands, C 5 Me 4 H and N(SiMe 3 ) 2 , including a three-coordinate U( ii ) complex
journal, January 2019
- Ryan, Austin J.; Angadol, Mary A.; Ziller, Joseph W.
- Chemical Communications, Vol. 55, Issue 16
Uranium(VI) organoimido complexes
journal, April 1990
- Burns, Carol J.; Smith, Wayne H.; Huffman, John C.
- Journal of the American Chemical Society, Vol. 112, Issue 8
Stabilization of the Oxidation State +IV in Siloxide‐Supported Terbium Compounds
journal, February 2020
- Willauer, Aurélien R.; Palumbo, Chad T.; Scopelliti, Rosario
- Angewandte Chemie International Edition, Vol. 59, Issue 9
Theoretical investigation of U( i ) arene complexes: is the elusive monovalent oxidation state accessible?
journal, January 2019
- Tian, Jia-Nan; Zheng, Ming; Li, Li
- New Journal of Chemistry, Vol. 43, Issue 3
New Benzylpotassium Reagents and Their Utility for the Synthesis of Homoleptic Uranium(IV) Benzyl Derivatives
journal, May 2015
- Johnson, Sara A.; Kiernicki, John J.; Fanwick, Phillip E.
- Organometallics, Vol. 34, Issue 12
Expanding the Nonaqueous Chemistry of Neptunium: Synthesis and Structural Characterization of [Np(NR 2 ) 3 Cl], [Np(NR 2 ) 3 Cl] − , and [Np{ N (R)(SiMe 2 C H 2 )} 2 (NR 2 )] − (R = SiMe 3 )
journal, February 2021
- Staun, Selena L.; Stevens, Lauren M.; Smiles, Danil E.
- Inorganic Chemistry, Vol. 60, Issue 4
Preparation, chemical reactions, and some physical properties of neptunium pentafluoride
journal, April 1993
- Malm, J. G.; Williams, C. W.; Soderholm, L.
- Journal of Alloys and Compounds, Vol. 194, Issue 1
Strong electron correlation in UO 2 − : A photoelectron spectroscopy and relativistic quantum chemistry study
journal, March 2014
- Li, Wei-Li; Su, Jing; Jian, Tian
- The Journal of Chemical Physics, Vol. 140, Issue 9
Reactions of hexafluorides of uranium, neptunium, and plutonium with nitrogen oxides and oxyfluorides. Synthesis and characterization of (NO)[NpF6] and (NO)[PuF6]
journal, May 1998
- Eller, P. Gary; Malm, John G.; Swanson, Basil I.
- Journal of Alloys and Compounds, Vol. 269, Issue 1-2
Convenient Synthesis, Structure, and Reactivity of (C 5 Me 5 )U(CH 2 C 6 H 5 ) 3 : A Simple Strategy for the Preparation of Monopentamethylcyclopentadienyl Uranium(IV) Complexes
journal, December 2002
- Kiplinger, Jaqueline L.; Morris, David E.; Scott, Brian L.
- Organometallics, Vol. 21, Issue 26
Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic Solutions with a Unified Integral Equation Method: Theoretical Bases, Computational Implementation, and Numerical Applications
journal, December 1997
- Mennucci, B.; Cancès, E.; Tomasi, J.
- The Journal of Physical Chemistry B, Vol. 101, Issue 49
Reduction chemistry of neptunium cyclopentadienide complexes: from structure to understanding
journal, January 2017
- Dutkiewicz, Michał S.; Apostolidis, Christos; Walter, Olaf
- Chemical Science, Vol. 8, Issue 4
Coordination and Redox Isomerization in the Reduction of a Uranium(III) Monoarene Complex
journal, July 2014
- La Pierre, Henry S.; Kameo, Hajime; Halter, Dominik P.
- Angewandte Chemie International Edition, Vol. 53, Issue 28
Coordination Chemistry of a Strongly-Donating Hydroxylamine with Early Actinides: An Investigation of Redox Properties and Electronic Structure
journal, March 2018
- McSkimming, Alex; Su, Jing; Cheisson, Thibault
- Inorganic Chemistry, Vol. 57, Issue 8
Structural, Electrochemical, and Magnetic Studies of Bulky Uranium(III) and Uranium(IV) Metallocenes
journal, November 2019
- Boreen, Michael A.; Lussier, Daniel J.; Skeel, Brighton A.
- Inorganic Chemistry, Vol. 58, Issue 24
Rationale for mixing exact exchange with density functional approximations
journal, December 1996
- Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron
- The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985
Comparison of tetravalent cerium and terbium ions in a conserved, homoleptic imidophosphorane ligand field
journal, January 2020
- Rice, Natalie T.; Popov, Ivan A.; Russo, Dominic R.
- Chemical Science, Vol. 11, Issue 24
A terminal neptunium(V)–mono(oxo) complex
journal, February 2022
- Dutkiewicz, Michał S.; Goodwin, Conrad A. P.; Perfetti, Mauro
- Nature Chemistry, Vol. 14, Issue 3
Synthesis and cyclic voltammetric study of bis(pentamethylcyclopentadienyl)neptunium dichloride
journal, December 1986
- Sonnenberger, David C.; Gaudiello, John
- Journal of the Less Common Metals, Vol. 126
Synthesis of Trimethyltriazacyclohexane (Me3tach) Sandwich Complexes of Uranium, Neptunium, and Plutonium Triiodides: (Me3tach)2AnI3
journal, December 2022
- Wedal, Justin C.; Murillo, Jesse; Ziller, Joseph W.
- Inorganic Chemistry, Vol. 62, Issue 15
Trends in Electronic Structure and Redox Energetics for Early-Actinide Pentamethylcyclopentadienyl Complexes
journal, October 2004
- Morris, David E.; Da Re, Ryan E.; Jantunen, Kimberly C.
- Organometallics, Vol. 23, Issue 22
Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms
journal, January 1934
- Koopmans, T.
- Physica, Vol. 1, Issue 1-6
Valence basis sets for relativistic energy-consistent small-core actinide pseudopotentials
journal, January 2003
- Cao, Xiaoyan; Dolg, Michael; Stoll, Hermann
- The Journal of Chemical Physics, Vol. 118, Issue 2
The synthesis and versatile reducing power of low-valent uranium complexes
journal, January 2020
- Boreen, Michael A.; Arnold, John
- Dalton Transactions, Vol. 49, Issue 43
Synthesis and Structure of a Terminal Uranium Nitride Complex
journal, June 2012
- King, D. M.; Tuna, F.; McInnes, E. J. L.
- Science, Vol. 337, Issue 6095
Segmented contraction scheme for small-core actinide pseudopotential basis sets
journal, March 2004
- Cao, Xiaoyan; Dolg, Michael
- Journal of Molecular Structure: THEOCHEM, Vol. 673, Issue 1-3
Energy‐adjusted a b i n i t i o pseudopotentials for the rare earth elements
journal, February 1989
- Dolg, M.; Stoll, H.; Preuss, H.
- The Journal of Chemical Physics, Vol. 90, Issue 3