The consequences of improperly describing oscillator strengths beyond the electric dipole approximation

Lestrange, Patrick J.; Egidi, Franco; Li, Xiaosong

doi:10.1063/1.4937410

Title: The consequences of improperly describing oscillator strengths beyond the electric dipole approximation

Authors:

Lestrange, Patrick J. ^[1]; Egidi, Franco ^[1]; Li, Xiaosong ^[1]

Department of Chemistry, University of Washington, Seattle, Washington 98195, USA

Publication Date:: Tue Dec 15 00:00:00 EST 2015

Sponsoring Org.:: USDOE

OSTI Identifier:: 1229796

Grant/Contract Number:: AC02-06CH11357

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: 143 Journal Issue: 23; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Lestrange, Patrick J., Egidi, Franco, and Li, Xiaosong. The consequences of improperly describing oscillator strengths beyond the electric dipole approximation.  United States: N. p., 2015. 
Web.  doi:10.1063/1.4937410.

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                    Lestrange, Patrick J., Egidi, Franco, & Li, Xiaosong. The consequences of improperly describing oscillator strengths beyond the electric dipole approximation.  United States.  https://doi.org/10.1063/1.4937410

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                    Lestrange, Patrick J., Egidi, Franco, and Li, Xiaosong. Tue .  
"The consequences of improperly describing oscillator strengths beyond the electric dipole approximation".  United States.  https://doi.org/10.1063/1.4937410.

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@article{osti_1229796,

  title        = {The consequences of improperly describing oscillator strengths beyond the electric dipole approximation},

  author       = {Lestrange, Patrick J. and Egidi, Franco and Li, Xiaosong},

  abstractNote = {},

  doi          = {10.1063/1.4937410},

  journal      = {The Journal of Chemical Physics},

  number       = 23,

  volume       = 143,

  place        = {United States},

  year         = {Tue Dec 15 00:00:00 EST 2015},

  month        = {Tue Dec 15 00:00:00 EST 2015}

}

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Title: The consequences of improperly describing oscillator strengths beyond the electric dipole approximation

Citation Formats

Some Perspectives on Quantum Calculations journal, January 1993

Generalized Gradient Approximation Made Simple journal, October 1996

Molecular Orientation in Polymer Films for Organic Solar Cells Studied by NEXAFS journal, February 2012

On the gauge invariance of nonperturbative electronic dynamics using the time-dependent Hartree-Fock and time-dependent Kohn-Sham journal, October 2011

Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules journal, November 2005

Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra journal, March 2008

On the Multipole Character of the X-Ray Transitions in the Pre-Edge Structure of Fe K Absorption Spectra. An Experimental Study journal, March 1988

Spin−Orbit Relativistic Time-Dependent Density Functional Calculations of the Metal and Ligand Pre-Edge XAS Intensities of Organotitanium Complexes: TiCl 4 , Ti(η 5 -C 5 H 5 )Cl 3 , and Ti(η 5 -C 5 H 5 ) 2 Cl 2 journal, June 2007

Spin in density-functional theory journal, August 2012

The influence of polarization functions on molecular orbital hydrogenation energies journal, January 1973

Direct Measurement of Acceptor Group Localization on Donor–Acceptor Polymers Using Resonant Auger Spectroscopy journal, February 2014

Assignment of pre-edge peaks in K-edge x-ray absorption spectra of 3d transition metal compounds: electric dipole or quadrupole? journal, November 2008

Length and velocity matrix elements in quadrupole transition calculations (for transitions in He and Li + ) journal, February 1972

Electric quadrupole oscillator strengths of helium journal, January 2008

Origin invariance in vibrational resonance Raman optical activity journal, May 2015

On the Continuous Absorption Coefficient of the Negative Hydrogen Ion journal, July 1945

�ber die Gesamtst�rke der von einem Zustande ausgehenden Absorptionslinien journal, December 1925

Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption journal, August 2012

Toward reliable density functional methods without adjustable parameters: The PBE0 model journal, April 1999

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

Predicting Near Edge X-ray Absorption Spectra with the Spin-Free Exact-Two-Component Hamiltonian and Orthogonality Constrained Density Functional Theory journal, December 2015

Quantum Mechanics of One- and Two-Electron Atoms book, January 1957

The origin dependence of the material constants: the permittivity and the inverse permeability journal, March 2015

Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation journal, June 2015

Time-dependent density functional theory calculations of the spectroscopy of core electrons journal, January 2010

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

Time-dependent density functional theory within the Tamm–Dancoff approximation journal, December 1999

Energy-Specific Linear Response TDHF/TDDFT for Calculating High-Energy Excited States journal, October 2011

Metal and Ligand K-Edge XAS of Organotitanium Complexes: Metal 4p and 3d Contributions to Pre-edge Intensity and Their Contributions to Bonding journal, January 2005

Comment on "Length and Velocity Formulas in Approximate Oscillator-Strength Calculations" journal, August 1973

Time-Dependent Hartree—Fock Theory for Molecules journal, July 1964

Time dependent density functional theory of core electrons excitations journal, May 2003

�ber die Zahl der Dispersionselektronen, die einem station�ren Zustand zugeordnet sind journal, December 1925

Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements journal, October 1982

Calibration of Energy-Specific TDDFT for Modeling K-edge XAS Spectra of Light Elements journal, June 2015

Toward a systematic molecular orbital theory for excited states journal, January 1992

Origin-independent calculation of quadrupole intensities in X-ray spectroscopy journal, November 2012

Length and Velocity Formulas in Approximate Oscillator-Strength Calculations journal, April 1971

Über die Zahl der Dispersionselektronen, die einem stationären Zustande zugeordnet sind. (Vorläufige Mitteilung) journal, July 1925

Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li-F journal, October 1983

Description of the Ground-State Covalencies of the Bis(dithiolato) Transition-Metal Complexes from X-ray Absorption Spectroscopy and Time-Dependent Density-Functional Calculations journal, March 2007

Length and velocity formulae in approximate oscillator strength calculations journal, May 1972

Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties journal, February 1994

Observations and interpretation of x-ray absorption edges in iron compounds and proteins journal, May 1976

6-31G * basis set for atoms K through Zn journal, July 1998

Molecular Light Scattering and Optical Activity book, August 2009

Electronic Band Structure of Solids by X-Ray Spectroscopy journal, July 1959

Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules journal, March 1972

Some Perspectives on Quantum Calculations
journal, January 1993

Generalized Gradient Approximation Made Simple
journal, October 1996

Molecular Orientation in Polymer Films for Organic Solar Cells Studied by NEXAFS
journal, February 2012

On the gauge invariance of nonperturbative electronic dynamics using the time-dependent Hartree-Fock and time-dependent Kohn-Sham
journal, October 2011

Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
journal, November 2005

Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra
journal, March 2008

On the Multipole Character of the X-Ray Transitions in the Pre-Edge Structure of Fe K Absorption Spectra. An Experimental Study
journal, March 1988

Spin−Orbit Relativistic Time-Dependent Density Functional Calculations of the Metal and Ligand Pre-Edge XAS Intensities of Organotitanium Complexes: TiCl ₄ , Ti(η ⁵ -C ₅ H ₅ )Cl ₃ , and Ti(η ⁵ -C ₅ H ₅ ) ₂ Cl ₂
journal, June 2007

Spin in density-functional theory
journal, August 2012

The influence of polarization functions on molecular orbital hydrogenation energies
journal, January 1973

Direct Measurement of Acceptor Group Localization on Donor–Acceptor Polymers Using Resonant Auger Spectroscopy
journal, February 2014

Assignment of pre-edge peaks in K-edge x-ray absorption spectra of 3d transition metal compounds: electric dipole or quadrupole?
journal, November 2008

Length and velocity matrix elements in quadrupole transition calculations (for transitions in He and Li ⁺ )
journal, February 1972

Electric quadrupole oscillator strengths of helium
journal, January 2008

Origin invariance in vibrational resonance Raman optical activity
journal, May 2015

On the Continuous Absorption Coefficient of the Negative Hydrogen Ion
journal, July 1945

�ber die Gesamtst�rke der von einem Zustande ausgehenden Absorptionslinien
journal, December 1925

Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption
journal, August 2012

Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999

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

Predicting Near Edge X-ray Absorption Spectra with the Spin-Free Exact-Two-Component Hamiltonian and Orthogonality Constrained Density Functional Theory
journal, December 2015

Quantum Mechanics of One- and Two-Electron Atoms
book, January 1957

The origin dependence of the material constants: the permittivity and the inverse permeability
journal, March 2015

Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation
journal, June 2015

Time-dependent density functional theory calculations of the spectroscopy of core electrons
journal, January 2010

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

Time-dependent density functional theory within the Tamm–Dancoff approximation
journal, December 1999

Energy-Specific Linear Response TDHF/TDDFT for Calculating High-Energy Excited States
journal, October 2011

Metal and Ligand K-Edge XAS of Organotitanium Complexes: Metal 4p and 3d Contributions to Pre-edge Intensity and Their Contributions to Bonding
journal, January 2005

Comment on "Length and Velocity Formulas in Approximate Oscillator-Strength Calculations"
journal, August 1973

Time-Dependent Hartree—Fock Theory for Molecules
journal, July 1964

Time dependent density functional theory of core electrons excitations
journal, May 2003

�ber die Zahl der Dispersionselektronen, die einem station�ren Zustand zugeordnet sind
journal, December 1925

Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements
journal, October 1982

Calibration of Energy-Specific TDDFT for Modeling K-edge XAS Spectra of Light Elements
journal, June 2015

Toward a systematic molecular orbital theory for excited states
journal, January 1992

Origin-independent calculation of quadrupole intensities in X-ray spectroscopy
journal, November 2012

Length and Velocity Formulas in Approximate Oscillator-Strength Calculations
journal, April 1971

Über die Zahl der Dispersionselektronen, die einem stationären Zustande zugeordnet sind. (Vorläufige Mitteilung)
journal, July 1925

Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li-F
journal, October 1983

Description of the Ground-State Covalencies of the Bis(dithiolato) Transition-Metal Complexes from X-ray Absorption Spectroscopy and Time-Dependent Density-Functional Calculations
journal, March 2007

Length and velocity formulae in approximate oscillator strength calculations
journal, May 1972

Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties
journal, February 1994

Observations and interpretation of x-ray absorption edges in iron compounds and proteins
journal, May 1976

6-31G ^* basis set for atoms K through Zn
journal, July 1998

Molecular Light Scattering and Optical Activity
book, August 2009

Electronic Band Structure of Solids by X-Ray Spectroscopy
journal, July 1959

Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
journal, March 1972