Polarization of core orbitals and computation of nuclear quadrupole coupling constants using Gaussian basis sets

Harbison, Gerard S.

doi:10.1016/j.jmr.2015.05.002

Title: Polarization of core orbitals and computation of nuclear quadrupole coupling constants using Gaussian basis sets

Authors:: Harbison, Gerard S.

Publication Date:: Sat Aug 01 00:00:00 EDT 2015

Sponsoring Org.:: USDOE Office of Science (SC), Biological and Environmental Research (BER)

OSTI Identifier:: 1250911

Grant/Contract Number:: EB-2050

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Magnetic Resonance

Additional Journal Information:: Journal Name: Journal of Magnetic Resonance Journal Volume: 257 Journal Issue: C; Journal ID: ISSN 1090-7807

Publisher:: Elsevier

Country of Publication:: Netherlands

Language:: English

Citation Formats


                    Harbison, Gerard S. Polarization of core orbitals and computation of nuclear quadrupole coupling constants using Gaussian basis sets.  Netherlands: N. p., 2015. 
Web.  doi:10.1016/j.jmr.2015.05.002.

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                    Harbison, Gerard S. Polarization of core orbitals and computation of nuclear quadrupole coupling constants using Gaussian basis sets.  Netherlands.  https://doi.org/10.1016/j.jmr.2015.05.002

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                    Harbison, Gerard S. Sat .  
"Polarization of core orbitals and computation of nuclear quadrupole coupling constants using Gaussian basis sets".  Netherlands.  https://doi.org/10.1016/j.jmr.2015.05.002.

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@article{osti_1250911,

  title        = {Polarization of core orbitals and computation of nuclear quadrupole coupling constants using Gaussian basis sets},

  author       = {Harbison, Gerard S.},

  abstractNote = {},

  doi          = {10.1016/j.jmr.2015.05.002},

  journal      = {Journal of Magnetic Resonance},

  number       = C,

  volume       = 257,

  place        = {Netherlands},

  year         = {Sat Aug 01 00:00:00 EDT 2015},

  month        = {Sat Aug 01 00:00:00 EDT 2015}

}

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https://doi.org/10.1016/j.jmr.2015.05.002

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Works referenced in this record:

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Submillimeter wave spectrum of 17O2
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Rotational spectrum of and : completely resolved nuclear hyperfine structures due to and
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Puzzarini, C.; Dore, L.; Cazzoli, G.
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Title: Polarization of core orbitals and computation of nuclear quadrupole coupling constants using Gaussian basis sets

Citation Formats

The molecular Zeeman and hyperfine spectra of LiH and LiD by molecular beam high resolution electric resonance journal, September 1975

Quadrupole Coupling Constant and Molecular Structure of CO 17 journal, September 1957

The radiofrequency spectra of LiF by the molecular beam electric resonance method journal, November 1976

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Nuclear electric quadrupole moment of 9 Li using zero-field β-detected NQR journal, June 2011

Experimental and theoretical studies of the electronic transitions of BeC journal, December 2012

Nuclear electric quadrupole moment of 6 Li journal, April 1998

Fourier transform emission spectroscopy of NeH+ journal, October 1985

Millimeter- and Submillimeter-Wave Spectra and Molecular Constants of LiF and LiCl journal, January 1969

Solid Nitrogen: A Nuclear Quadrupole Resonance Study journal, November 1971

The HITRAN 2008 molecular spectroscopic database journal, June 2009

Nuclear motion dependence of the electric field gradient at the 9Be nucleus in BeH+ journal, August 1992

Orbital Radii of Atoms and Ions journal, June 1965

Infrared Emission Spectroscopy of BF and AlF journal, March 1995

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Vibrational branching ratios and hyperfine structure of 11BH and its suitability for laser cooling journal, August 2014

Large multiconfiguration Hartree–Fock calculations on the hyperfine structure of B( 2 P ) and the nuclear quadrupole moments of 10 B and 11 B journal, April 1991

Nuclear quadrupole moment of lithium from combined fully numerical and discrete basis-set calculations on LiH journal, November 1984

Born–Oppenheimer Breakdown Effects from Rotational Analysis of theA1Σ+–X1Σ+Band System of BeH+, BeD+, and BeT+ journal, January 1997

New rotation–vibration band and potential energy function of NeH+ in the ground electronic state journal, June 2004

The nuclear quadrupole moment of Li: Refined calculations of electric field gradients in LiH, LiF, and LiCl journal, October 1990

14 N Quadrupolar, 14 N and 15 N Chemical Shift, and 14 N− 1 H Dipolar Tensors of Sulfamic Acid journal, October 2002

Millimeter- and submillimeter-wave spectrum of C17O. Rotational hyperfine structure analyzed using the Lamb-dip technique journal, June 2002

An accurate analytic potential function for ground-state N2 from a direct-potential-fit analysis of spectroscopic data journal, October 2006

A measurement of the hyperfine structure of C 17 O journal, June 1981

Ab initio ground-state potential energy functions of beryllium monohydride ions: BeH + and BeH − journal, September 2013

Calculations of magnetic properties. II. Electron‐correlated nuclear shielding constants for nine small molecules journal, May 1993

Year-2008 nuclear quadrupole moments journal, August 2008

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Laboratory Precision Measurements of the Rotational Spectrum of 12 C 17 O and 13 C 17 O journal, January 2003

High-accuracy calculation of nuclear quadrupole moments of atomic halogens journal, February 2007

The electric field gradient at the 9 Be nucleus in BeC journal, January 1995

Nuclear quadrupole coupling constants of BeH, BeH+ and BeH−: ab initio study of their rovibrational dependence journal, May 1996

Accurate ab initio determination of the adiabatic potential energy function and the Born–Oppenheimer breakdown corrections for the electronic ground state of LiH isotopologues journal, March 2011

On Nuclear Quadrupole Moments journal, October 1950

The Nuclear Quadrupole Moment of 14N from Accurate Electric Field Gradient Calculations and Microwave Spectra of NP Molecule journal, January 2007

Finite element multiconfiguration Hartree-Fock calculations on carbon, oxygen, and neon: the nuclear quadrupole moments of carbon-11, oxygen-17, and neon-21 journal, January 1992

Millimeter and submillimeter spectrum of NO + journal, October 1982

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Rotational spectrum of and : completely resolved nuclear hyperfine structures due to and journal, January 2003

Global Multi-isotopologue fit of measured rotation and vibration–rotation line positions of CO in X1Σ+ state and new set of mass-independent Dunham coefficients journal, September 2012

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The molecular Zeeman and hyperfine spectra of LiH and LiD by molecular beam high resolution electric resonance
journal, September 1975

Quadrupole Coupling Constant and Molecular Structure of CO ¹⁷
journal, September 1957

The radiofrequency spectra of LiF by the molecular beam electric resonance method
journal, November 1976

The millimeter and submillimeter-wave spectrum of boron monofluoride: Equilibrium structure
journal, March 1989

Solid and liquid nitrogen
journal, September 1976

Theory of electron-electron interaction effects on antishielding factors of negative ions
journal, October 1975

Nuclear electric quadrupole moment of ⁹ Li using zero-field β-detected NQR
journal, June 2011

Experimental and theoretical studies of the electronic transitions of BeC
journal, December 2012

Nuclear electric quadrupole moment of $^{6} Li$
journal, April 1998

Fourier transform emission spectroscopy of NeH+
journal, October 1985

Millimeter- and Submillimeter-Wave Spectra and Molecular Constants of LiF and LiCl
journal, January 1969

Solid Nitrogen: A Nuclear Quadrupole Resonance Study
journal, November 1971

The HITRAN 2008 molecular spectroscopic database
journal, June 2009

Nuclear motion dependence of the electric field gradient at the 9Be nucleus in BeH+
journal, August 1992

Orbital Radii of Atoms and Ions
journal, June 1965

Infrared Emission Spectroscopy of BF and AlF
journal, March 1995

Rovibrational dependence of the nuclear quadrupole coupling constants of HF, OH− and NeH+
journal, May 1997

Vibrational branching ratios and hyperfine structure of 11BH and its suitability for laser cooling
journal, August 2014

Large multiconfiguration Hartree–Fock calculations on the hyperfine structure of B( ² P ) and the nuclear quadrupole moments of ¹⁰ B and ¹¹ B
journal, April 1991

Nuclear quadrupole moment of lithium from combined fully numerical and discrete basis-set calculations on LiH
journal, November 1984

Born–Oppenheimer Breakdown Effects from Rotational Analysis of theA1Σ+–X1Σ+Band System of BeH+, BeD+, and BeT+
journal, January 1997

New rotation–vibration band and potential energy function of NeH+ in the ground electronic state
journal, June 2004

The nuclear quadrupole moment of Li: Refined calculations of electric field gradients in LiH, LiF, and LiCl
journal, October 1990

¹⁴ N Quadrupolar, ¹⁴ N and ¹⁵ N Chemical Shift, and ¹⁴ N− ¹ H Dipolar Tensors of Sulfamic Acid
journal, October 2002

Millimeter- and submillimeter-wave spectrum of C17O. Rotational hyperfine structure analyzed using the Lamb-dip technique
journal, June 2002

An accurate analytic potential function for ground-state N2 from a direct-potential-fit analysis of spectroscopic data
journal, October 2006

A measurement of the hyperfine structure of C ¹⁷ O
journal, June 1981

Ab initio ground-state potential energy functions of beryllium monohydride ions: BeH ⁺ and BeH ⁻
journal, September 2013

Calculations of magnetic properties. II. Electron‐correlated nuclear shielding constants for nine small molecules
journal, May 1993

Year-2008 nuclear quadrupole moments
journal, August 2008

The nuclear quadrupole moment of 14N obtained from finite-element MCHF calculationson N2+ (2p; 2P32) and N+ (2p2; 3P2 and 2p2; 1D2)
journal, January 1997

Laboratory Precision Measurements of the Rotational Spectrum of ¹² C ¹⁷ O and ¹³ C ¹⁷ O
journal, January 2003

High-accuracy calculation of nuclear quadrupole moments of atomic halogens
journal, February 2007

The electric field gradient at the ⁹ Be nucleus in BeC
journal, January 1995

Nuclear quadrupole coupling constants of BeH, BeH+ and BeH−: ab initio study of their rovibrational dependence
journal, May 1996

Accurate ab initio determination of the adiabatic potential energy function and the Born–Oppenheimer breakdown corrections for the electronic ground state of LiH isotopologues
journal, March 2011

On Nuclear Quadrupole Moments
journal, October 1950

The Nuclear Quadrupole Moment of 14N from Accurate Electric Field Gradient Calculations and Microwave Spectra of NP Molecule
journal, January 2007

Finite element multiconfiguration Hartree-Fock calculations on carbon, oxygen, and neon: the nuclear quadrupole moments of carbon-11, oxygen-17, and neon-21
journal, January 1992

Millimeter and submillimeter spectrum of NO ⁺
journal, October 1982

Submillimeter wave spectrum of 17O2
journal, February 1985

Rotational spectrum of and : completely resolved nuclear hyperfine structures due to and
journal, January 2003

Global Multi-isotopologue fit of measured rotation and vibration–rotation line positions of CO in X1Σ+ state and new set of mass-independent Dunham coefficients
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The potential energy function of the ground electronic state of ¹⁶ O ₂
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