New XDM-corrected potential energy surfaces for Ar–NO(X2Π): A comparison with CCSD(T) calculations and experiments

Warehime, Michael; Johnson, Erin R.; Kłos, Jacek

doi:10.1063/1.4905252

Title: New XDM-corrected potential energy surfaces for Ar–NO(X2Π): A comparison with CCSD(T) calculations and experiments

Authors:

Warehime, Michael ^[1]; Johnson, Erin R. ^[2]; Kłos, Jacek ^[3]

Chemical Physics Program, University of Maryland, College Park, Maryland 20742, USA
Chemistry and Chemical Biology, University of California, Merced, Merced, California 95343, USA
Department of Chemistry and Biochemistry, University of Maryland, College Park, Maryland 20742, USA

Publication Date:: Thu Jan 08 00:00:00 EST 2015

Sponsoring Org.:: USDOE

OSTI Identifier:: 1228471

Grant/Contract Number:: DESC0002323

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: 142 Journal Issue: 2; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Warehime, Michael, Johnson, Erin R., and Kłos, Jacek. New XDM-corrected potential energy surfaces for Ar–NO(X2Π): A comparison with CCSD(T) calculations and experiments.  United States: N. p., 2015. 
Web.  doi:10.1063/1.4905252.

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                    Warehime, Michael, Johnson, Erin R., & Kłos, Jacek. New XDM-corrected potential energy surfaces for Ar–NO(X2Π): A comparison with CCSD(T) calculations and experiments.  United States.  https://doi.org/10.1063/1.4905252

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                    Warehime, Michael, Johnson, Erin R., and Kłos, Jacek. Thu .  
"New XDM-corrected potential energy surfaces for Ar–NO(X2Π): A comparison with CCSD(T) calculations and experiments".  United States.  https://doi.org/10.1063/1.4905252.

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@article{osti_1228471,

  title        = {New XDM-corrected potential energy surfaces for Ar–NO(X2Π): A comparison with CCSD(T) calculations and experiments},

  author       = {Warehime, Michael and Johnson, Erin R. and Kłos, Jacek},

  abstractNote = {},

  doi          = {10.1063/1.4905252},

  journal      = {The Journal of Chemical Physics},

  number       = 2,

  volume       = 142,

  place        = {United States},

  year         = {Thu Jan 08 00:00:00 EST 2015},

  month        = {Thu Jan 08 00:00:00 EST 2015}

}

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Works referenced in this record:

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New XDM-corrected potential energy surfaces for Ar–NO(X2Π): A comparison with CCSD(T) calculations and experiments
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Warehime, Michael; Johnson, Erin R.; Kłos, Jacek
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Multiphoton ionization of nitric oxide-rare gas van der Waals species
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Interference structures in the differential cross-sections for inelastic scattering of NO by Ar
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Fully State-Resolved Differential Cross Sections for the Inelastic Scattering of the Open-Shell NO Molecule by Ar
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Title: New XDM-corrected potential energy surfaces for Ar–NO(X2Π): A comparison with CCSD(T) calculations and experiments

Citation Formats

Fully Λ-doublet resolved state-to-state differential cross-sections for the inelastic scattering of NO(X) with Ar journal, January 2012

Theoretical Study of Bound States of Ar-NO journal, January 1994

A new, fully ab initio investigation of the NO(X 2Π)Ar system. I. Potential energy surfaces and inelastic scattering journal, October 1999

A new, fully ab initio investigation of the ArNO(X 2Π) system. II. Bound states of the Ar–NO complex journal, October 1999

State-to-state differential cross sections for spin–multiplet-changing collisions of NO(X 2Π1/2) with argon journal, October 2002

Intermolecular potential surfaces from electron gas methods. II. Angle and distance dependence of the A ′ and A ″ Ar–NO( X 2 Π) interactions journal, February 1977

A joint theoretical–experimental investigation of the lower bound states of the NO(X 2Π)–Ar complex journal, July 2000

Exchange-hole dipole moment and the dispersion interaction revisited journal, October 2007

Numerical solution of Schrödinger’s equation in polyatomic molecules journal, March 1990

Many-body dispersion interactions from the exchange-hole dipole moment model journal, February 2013

New XDM-corrected potential energy surfaces for Ar–NO(X2Π): A comparison with CCSD(T) calculations and experiments journal, January 2015

IR-REMPI Double Resonance Spectroscopy: The Near-IR Spectrum of NO−Ar Revisited † journal, October 2008

On distributed Gaussian bases for simple model multidimensional vibrational problems journal, January 1986

New findings regarding the NO angular momentum orientation in Ar–NO(2Π1/2) collisions journal, January 2012

Rotational spectra of rare gas-nitric oxide van der Waals molecules. Part 1. Theory of the rotational energy levels journal, July 1986

Ab Initio Ground- and Excited-State Intermolecular Potential Energy Surfaces for the NO–Ne and NO–Ar van der Waals Complexes journal, June 2012

Thermochemical tests of a kinetic-energy dependent exchange-correlation approximation journal, February 1994

Rotational spectra of rare gas-nitric oxide van der Waals molecules. 2. The structure and spectrum of argon-nitric oxide journal, October 1986

Can density functional theory describe the NO(X 2 Π)-Ar and NO(A 2 Σ + )-Ar van der Waals complexes? journal, June 2012

A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections journal, May 2006

The effect of parity conservation on the spin–orbit conserving and spin–orbit changing differential cross sections for the inelastic scattering of NO(X) by Ar journal, January 2012

Electronic fine structure transitions and rotational excitation in NO rare gas collisions journal, August 1986

Non-covalent interactions and thermochemistry using XDM-corrected hybrid and range-separated hybrid density functionals journal, May 2013

Multiphoton ionization of nitric oxide-rare gas van der Waals species journal, April 1985

Bound–bound A 2 Σ + – X 2 Π transition of NO–Ar van der Waals complexes journal, April 1994

Interference structures in the differential cross-sections for inelastic scattering of NO by Ar journal, June 2011

Potential energy surfaces for the interaction of BH( X 1 Σ + , A 1 Π) with Ar and a theoretical investigation of the stretch‐bend levels of the ArBH( A ) van der Waals molecule journal, August 1994

Fully State-Resolved Differential Cross Sections for the Inelastic Scattering of the Open-Shell NO Molecule by Ar journal, October 2001

Differential and integral cross sections for the inelastic scattering of NO ( X 2 Π) by Ar based on a new ab initio potential energy surface journal, November 1993

The van der Waals potentials between all the rare gas atoms from He to Rn journal, March 2003

Fully Λ-doublet resolved state-to-state differential cross-sections for the inelastic scattering of NO(X) with Ar
journal, January 2012

Theoretical Study of Bound States of Ar-NO
journal, January 1994

A new, fully ab initio investigation of the NO(X 2Π)Ar system. I. Potential energy surfaces and inelastic scattering
journal, October 1999

A new, fully ab initio investigation of the ArNO(X 2Π) system. II. Bound states of the Ar–NO complex
journal, October 1999

State-to-state differential cross sections for spin–multiplet-changing collisions of NO(X 2Π1/2) with argon
journal, October 2002

Intermolecular potential surfaces from electron gas methods. II. Angle and distance dependence of the A ′ and A ^″ Ar–NO( X ² Π) interactions
journal, February 1977

A joint theoretical–experimental investigation of the lower bound states of the NO(X 2Π)–Ar complex
journal, July 2000

Exchange-hole dipole moment and the dispersion interaction revisited
journal, October 2007

Numerical solution of Schrödinger’s equation in polyatomic molecules
journal, March 1990

Many-body dispersion interactions from the exchange-hole dipole moment model
journal, February 2013

New XDM-corrected potential energy surfaces for Ar–NO(X2Π): A comparison with CCSD(T) calculations and experiments
journal, January 2015

IR-REMPI Double Resonance Spectroscopy: The Near-IR Spectrum of NO−Ar Revisited ^†
journal, October 2008

On distributed Gaussian bases for simple model multidimensional vibrational problems
journal, January 1986

New findings regarding the NO angular momentum orientation in Ar–NO(2Π1/2) collisions
journal, January 2012

Rotational spectra of rare gas-nitric oxide van der Waals molecules. Part 1. Theory of the rotational energy levels
journal, July 1986

Ab Initio Ground- and Excited-State Intermolecular Potential Energy Surfaces for the NO–Ne and NO–Ar van der Waals Complexes
journal, June 2012

Thermochemical tests of a kinetic-energy dependent exchange-correlation approximation
journal, February 1994

Rotational spectra of rare gas-nitric oxide van der Waals molecules. 2. The structure and spectrum of argon-nitric oxide
journal, October 1986

Can density functional theory describe the NO(X ² Π)-Ar and NO(A ² Σ ⁺ )-Ar van der Waals complexes?
journal, June 2012

A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections
journal, May 2006

The effect of parity conservation on the spin–orbit conserving and spin–orbit changing differential cross sections for the inelastic scattering of NO(X) by Ar
journal, January 2012

Electronic fine structure transitions and rotational excitation in NO rare gas collisions
journal, August 1986

Non-covalent interactions and thermochemistry using XDM-corrected hybrid and range-separated hybrid density functionals
journal, May 2013

Multiphoton ionization of nitric oxide-rare gas van der Waals species
journal, April 1985

Bound–bound A ² Σ ⁺ – X ² Π transition of NO–Ar van der Waals complexes
journal, April 1994

Interference structures in the differential cross-sections for inelastic scattering of NO by Ar
journal, June 2011

Potential energy surfaces for the interaction of BH( X ¹ Σ ⁺ , A ¹ Π) with Ar and a theoretical investigation of the stretch‐bend levels of the ArBH( A ) van der Waals molecule
journal, August 1994

Fully State-Resolved Differential Cross Sections for the Inelastic Scattering of the Open-Shell NO Molecule by Ar
journal, October 2001

Differential and integral cross sections for the inelastic scattering of NO ( X ² Π) by Ar based on a new ab initio potential energy surface
journal, November 1993

The van der Waals potentials between all the rare gas atoms from He to Rn
journal, March 2003