Static electric dipole polarizabilities of An5+/6+ and AnO2+/2+ (An = U, Np, and Pu) ions

Parmar, Payal; Peterson, Kirk A.; Clark, Aurora E.

doi:10.1063/1.4903792

Title: Static electric dipole polarizabilities of An5+/6+ and AnO2+/2+ (An = U, Np, and Pu) ions

Authors:

Parmar, Payal ^[1];

^[1]; Clark, Aurora E. ^[2]

Department of Chemistry, Washington State University, Pullman, Washington 99164, USA
Department of Chemistry, Washington State University, Pullman, Washington 99164, USA, Material Science and Engineering Program, Washington State University, Pullman, Washington 99164, USA

Publication Date:: Tue Dec 16 00:00:00 EST 2014

Sponsoring Org.:: USDOE

OSTI Identifier:: 1226612

Grant/Contract Number:: FG02-12ER16329; SC0001815

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: 23; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Parmar, Payal, Peterson, Kirk A., and Clark, Aurora E. Static electric dipole polarizabilities of An5+/6+ and AnO2+/2+ (An = U, Np, and Pu) ions.  United States: N. p., 2014. 
Web.  doi:10.1063/1.4903792.

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                    Parmar, Payal, Peterson, Kirk A., & Clark, Aurora E. Static electric dipole polarizabilities of An5+/6+ and AnO2+/2+ (An = U, Np, and Pu) ions.  United States.  https://doi.org/10.1063/1.4903792

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                    Parmar, Payal, Peterson, Kirk A., and Clark, Aurora E. Tue .  
"Static electric dipole polarizabilities of An5+/6+ and AnO2+/2+ (An = U, Np, and Pu) ions".  United States.  https://doi.org/10.1063/1.4903792.

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@article{osti_1226612,

  title        = {Static electric dipole polarizabilities of An5+/6+ and AnO2+/2+ (An = U, Np, and Pu) ions},

  author       = {Parmar, Payal and Peterson, Kirk A. and Clark, Aurora E.},

  abstractNote = {},

  doi          = {10.1063/1.4903792},

  journal      = {The Journal of Chemical Physics},

  number       = 23,

  volume       = 141,

  place        = {United States},

  year         = {Tue Dec 16 00:00:00 EST 2014},

  month        = {Tue Dec 16 00:00:00 EST 2014}

}

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Works referenced in this record:

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Static Electric Dipole Polarizabilities of Tri- and Tetravalent U, Np, and Pu Ions
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Parmar, Payal; Peterson, Kirk A.; Clark, Aurora E.
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Title: Static electric dipole polarizabilities of An5+/6+ and AnO2+/2+ (An = U, Np, and Pu) ions

Citation Formats

Kinetic balance in contracted basis sets for relativistic calculations journal, January 1991

Atomic polarizabilities and shielding factors journal, October 1962

Molecular open shell configuration interaction calculations using the Dirac–Coulomb Hamiltonian: The f 6 ‐manifold of an embedded EuO 9− 6 cluster journal, February 1992

Resonance measurements of d - f - g - h intervals in Rydberg states of sodium and a redetermination of the core polarizabilities journal, November 1988

Dominant Nonadiabatic Contribution to the Long-Range Electron-Atom Interaction journal, January 1968

The Fock space coupled cluster method: theory and application journal, January 1991

The physics of simple metal clusters: experimental aspects and simple models journal, July 1993

A coupled-cluster approach to the many-body perturbation theory for open-shell systems journal, March 1978

Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the actinides Ac–Lr journal, October 2006

On the connectivity criteria in the open-shell coupled-cluster theory for general model spaces journal, July 1987

Intermediate Hamiltonian Fock-space coupled-cluster method: Excitation energies of barium and radium journal, December 2000

Intermediate Hamiltonian Fock-space coupled cluster method in the one-hole one-particle sector: Excitation energies of xenon and radon journal, October 2001

Electronic Structure and Spectra of Actinyl Ions journal, April 2001

Large-scale parallel configuration interaction. I. Nonrelativistic and scalar-relativistic general active space implementation with application to (Rb–Ba)+ journal, January 2008

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal, January 1989

Quantum chemistry in Fock space. IV. The treatment of permutational symmetry. Spin‐free diagrams with symmetrized vertices journal, May 1985

Applications of a non-perturbative many-body formalism to general open-shell atomic and molecular problems: calculation of the ground and the lowest π-π* singlet and triplet energies and the first ionization potential of trans-butadiene journal, April 1977

Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces journal, August 1988

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions journal, May 1992

Approximate molecular relativistic Dirac-Coulomb calculations using a simple Coulombic correction journal, December 1997

An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation journal, February 2007

Mixed-sector intermediate Hamiltonian Fock-space coupled cluster approach journal, October 2004

The generalized active space concept in multiconfigurational self-consistent field methods journal, July 2011

The Relativistic Energy-Consistent AB Initio Pseudopotential Approach and Its Application to Lanthanide and Actinide Compounds book, January 2004

Coupled-cluster theory in quantum chemistry journal, February 2007

Intermediate Hamiltonian Fock-space coupled-cluster method journal, November 1999

The molecular mean-field approach for correlated relativistic calculations journal, September 2009

Ionization Energies for the Actinide Mono- and Dioxides Series, from Th to Cm: Theory versus Experiment journal, May 2010

Photoabsorption by Cesium journal, February 1973

The generalized active space concept for the relativistic treatment of electron correlation. III. Large-scale configuration interaction and multiconfiguration self-consistent-field four-component methods with application to UO2 journal, March 2006

The generalized active space concept for the relativistic treatment of electron correlation. I. Kramers-restricted two-component configuration interaction journal, March 2001

Correlation problem in open-shell atoms and molecules: A non-perturbative linked cluster formulation journal, December 1975

Kinetic balance: A partial solution to the problem of variational safety in Dirac calculations journal, August 1984

Electric Dipole Polarizability Measurements book, January 1989

Anisotropic dipole polarizability of transition metal atoms: Sc(D2), Ti(F3,P3), V(F4,P4,D6), Ni(F3) and ions: Sc2+(D2), Ti2+(F3,P3) journal, July 2005

Molecular hyperpolarisabilities journal, January 1967

In silico prediction of atomic static electric-dipole polarizabilities of the early tetravalent actinide ions: Th 4 + ( 5 f 0 ) , Pa 4 + ( 5 f 1 ) , and U 4 + ( 5 f 2 ) journal, November 2008

An ab Initio Theoretical Study of the Electronic Structure of UO 2 + and [UO 2 (CO 3 ) 3 ] 5− journal, February 2009

The restricted active space self-consistent-field method, implemented with a split graph unitary group approach journal, July 1990

The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application journal, August 2003

Electronic Structure and Bonding in Actinyl Ions and their Analogs journal, May 2007

Linear response at the 4-component relativistic level: Application to the frequency-dependent dipole polarizabilities of the coinage metal dimers journal, January 2003

Static Electric Dipole Polarizabilities of Tri- and Tetravalent U, Np, and Pu Ions journal, May 2013

Large-scale parallel configuration interaction. II. Two- and four-component double-group general active space implementation with application to BiH journal, January 2010

On the performance of the intermediate Hamiltonian Fock-space coupled-cluster method on linear triatomic molecules: The electronic spectra of NpO2+, NpO22+, and PuO22+ journal, August 2006

Electronic Spectrum of the NpO 2 2+ and NpO 2 + Ions journal, May 2000

Kinetic balance in contracted basis sets for relativistic calculations
journal, January 1991

Atomic polarizabilities and shielding factors
journal, October 1962

Molecular open shell configuration interaction calculations using the Dirac–Coulomb Hamiltonian: The f ⁶ ‐manifold of an embedded EuO ⁹⁻ ₆ cluster
journal, February 1992

Resonance measurements of d - f - g - h intervals in Rydberg states of sodium and a redetermination of the core polarizabilities
journal, November 1988

Dominant Nonadiabatic Contribution to the Long-Range Electron-Atom Interaction
journal, January 1968

The Fock space coupled cluster method: theory and application
journal, January 1991

The physics of simple metal clusters: experimental aspects and simple models
journal, July 1993

A coupled-cluster approach to the many-body perturbation theory for open-shell systems
journal, March 1978

Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the actinides Ac–Lr
journal, October 2006

On the connectivity criteria in the open-shell coupled-cluster theory for general model spaces
journal, July 1987

Intermediate Hamiltonian Fock-space coupled-cluster method: Excitation energies of barium and radium
journal, December 2000

Intermediate Hamiltonian Fock-space coupled cluster method in the one-hole one-particle sector: Excitation energies of xenon and radon
journal, October 2001

Electronic Structure and Spectra of Actinyl Ions
journal, April 2001

Large-scale parallel configuration interaction. I. Nonrelativistic and scalar-relativistic general active space implementation with application to (Rb–Ba)+
journal, January 2008

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

Quantum chemistry in Fock space. IV. The treatment of permutational symmetry. Spin‐free diagrams with symmetrized vertices
journal, May 1985

Applications of a non-perturbative many-body formalism to general open-shell atomic and molecular problems: calculation of the ground and the lowest π-π* singlet and triplet energies and the first ionization potential of trans-butadiene
journal, April 1977

Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces
journal, August 1988

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
journal, May 1992

Approximate molecular relativistic Dirac-Coulomb calculations using a simple Coulombic correction
journal, December 1997

An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation
journal, February 2007

Mixed-sector intermediate Hamiltonian Fock-space coupled cluster approach
journal, October 2004

The generalized active space concept in multiconfigurational self-consistent field methods
journal, July 2011

The Relativistic Energy-Consistent AB Initio Pseudopotential Approach and Its Application to Lanthanide and Actinide Compounds
book, January 2004

Coupled-cluster theory in quantum chemistry
journal, February 2007

Intermediate Hamiltonian Fock-space coupled-cluster method
journal, November 1999

The molecular mean-field approach for correlated relativistic calculations
journal, September 2009

Ionization Energies for the Actinide Mono- and Dioxides Series, from Th to Cm: Theory versus Experiment
journal, May 2010

Photoabsorption by Cesium
journal, February 1973

The generalized active space concept for the relativistic treatment of electron correlation. III. Large-scale configuration interaction and multiconfiguration self-consistent-field four-component methods with application to UO2
journal, March 2006

The generalized active space concept for the relativistic treatment of electron correlation. I. Kramers-restricted two-component configuration interaction
journal, March 2001

Correlation problem in open-shell atoms and molecules: A non-perturbative linked cluster formulation
journal, December 1975

Kinetic balance: A partial solution to the problem of variational safety in Dirac calculations
journal, August 1984

Electric Dipole Polarizability Measurements
book, January 1989

Anisotropic dipole polarizability of transition metal atoms: Sc(D2), Ti(F3,P3), V(F4,P4,D6), Ni(F3) and ions: Sc2+(D2), Ti2+(F3,P3)
journal, July 2005

Molecular hyperpolarisabilities
journal, January 1967

In silico prediction of atomic static electric-dipole polarizabilities of the early tetravalent actinide ions: ${Th}^{4 +} (5 f^{0})$ , ${Pa}^{4 +} (5 f^{1})$ , and $U^{4 +} (5 f^{2})$
journal, November 2008

An ab Initio Theoretical Study of the Electronic Structure of UO ₂ ⁺ and [UO ₂ (CO ₃ ) ₃ ] ⁵⁻
journal, February 2009

The restricted active space self-consistent-field method, implemented with a split graph unitary group approach
journal, July 1990

The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application
journal, August 2003

Electronic Structure and Bonding in Actinyl Ions and their Analogs
journal, May 2007

Linear response at the 4-component relativistic level: Application to the frequency-dependent dipole polarizabilities of the coinage metal dimers
journal, January 2003

Static Electric Dipole Polarizabilities of Tri- and Tetravalent U, Np, and Pu Ions
journal, May 2013

Large-scale parallel configuration interaction. II. Two- and four-component double-group general active space implementation with application to BiH
journal, January 2010

On the performance of the intermediate Hamiltonian Fock-space coupled-cluster method on linear triatomic molecules: The electronic spectra of NpO2+, NpO22+, and PuO22+
journal, August 2006

Electronic Spectrum of the NpO ₂ ²⁺ and NpO ₂ ⁺ Ions
journal, May 2000