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Title: Potential energy surfaces of quintet and singlet O 4

Authors:
ORCiD logo [1];  [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [1]
  1. Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA
  2. Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA, Department of Chemistry, Fudan University, Shanghai, China
  3. Department of Aerospace Engineering and Mechanics, University of Minnesota, Minneapolis, Minnesota 55455-0153, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1371795
Grant/Contract Number:  
FG02-97ER25308
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 147 Journal Issue: 3; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Paukku, Yuliya, Yang, Ke R., Varga, Zoltan, Song, Guoliang, Bender, Jason D., and Truhlar, Donald G. Potential energy surfaces of quintet and singlet O 4. United States: N. p., 2017. Web. doi:10.1063/1.4993624.
Paukku, Yuliya, Yang, Ke R., Varga, Zoltan, Song, Guoliang, Bender, Jason D., & Truhlar, Donald G. Potential energy surfaces of quintet and singlet O 4. United States. doi:10.1063/1.4993624.
Paukku, Yuliya, Yang, Ke R., Varga, Zoltan, Song, Guoliang, Bender, Jason D., and Truhlar, Donald G. Fri . "Potential energy surfaces of quintet and singlet O 4". United States. doi:10.1063/1.4993624.
@article{osti_1371795,
title = {Potential energy surfaces of quintet and singlet O 4},
author = {Paukku, Yuliya and Yang, Ke R. and Varga, Zoltan and Song, Guoliang and Bender, Jason D. and Truhlar, Donald G.},
abstractNote = {},
doi = {10.1063/1.4993624},
journal = {Journal of Chemical Physics},
number = 3,
volume = 147,
place = {United States},
year = {2017},
month = {7}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1063/1.4993624

Citation Metrics:
Cited by: 7 works
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Works referenced in this record:

Effect of the damping function in dispersion corrected density functional theory
journal, March 2011

  • Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars
  • Journal of Computational Chemistry, Vol. 32, Issue 7
  • DOI: 10.1002/jcc.21759

An efficient second-order MC SCF method for long configuration expansions
journal, April 1985


Global ab initio potential energy surfaces for the O2(Σ3g−)+O2(Σ3g−) interaction
journal, September 2010

  • Bartolomei, Massimiliano; Carmona-Novillo, Estela; Hernández, Marta I.
  • The Journal of Chemical Physics, Vol. 133, Issue 12
  • DOI: 10.1063/1.3479395

Erratum: “Global ab initio ground-state potential energy surface of N 4 ” [J. Chem. Phys. 139, 044309 (2013)]
journal, January 2014

  • Paukku, Yuliya; Yang, Ke R.; Varga, Zoltan
  • The Journal of Chemical Physics, Vol. 140, Issue 1
  • DOI: 10.1063/1.4861562

The synchronous-transit method for determining reaction pathways and locating molecular transition states
journal, July 1977


Structure, Energy, and Vibrational Frequencies of Oxygen Allotropes O n ( n ≤ 6) in the Covalently Bound and van der Waals Forms: Ab Initio Study at the CCSD(T) Level
journal, November 2012

  • Gadzhiev, Oleg B.; Ignatov, Stanislav K.; Kulikov, Mikhail Yu.
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 1
  • DOI: 10.1021/ct3006584

Accurate ab initio potential energy curve of O2. II. Core-valence correlations, relativistic contributions, and vibration-rotation spectrum
journal, February 2010

  • Bytautas, Laimutis; Matsunaga, Nikita; Ruedenberg, Klaus
  • The Journal of Chemical Physics, Vol. 132, Issue 7
  • DOI: 10.1063/1.3298376

The complete active space SCF method in a fock-matrix-based super-CI formulation
journal, March 1980

  • Roos, Björn O.
  • International Journal of Quantum Chemistry, Vol. 18, Issue S14
  • DOI: 10.1002/qua.560180822

Accurate ab initio intermolecular potential energy surface for the quintet state of the O2(Σg−3)–O2(Σg−3) dimer
journal, June 2008

  • Bartolomei, Massimiliano; Carmona-Novillo, Estela; Hernández, Marta I.
  • The Journal of Chemical Physics, Vol. 128, Issue 21
  • DOI: 10.1063/1.2929852

Molpro: a general-purpose quantum chemistry program package: Molpro
journal, July 2011

  • Werner, Hans-Joachim; Knowles, Peter J.; Knizia, Gerald
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2
  • DOI: 10.1002/wcms.82

A quadratically convergent MCSCF method for the simultaneous optimization of several states
journal, May 1981

  • Werner, Hans‐Joachim; Meyer, Wilfried
  • The Journal of Chemical Physics, Vol. 74, Issue 10
  • DOI: 10.1063/1.440892

Molecular Beam Scattering of Aligned Oxygen Molecules. The Nature of the Bond in the O 2 −O 2 Dimer
journal, November 1999

  • Aquilanti, Vincenzo; Ascenzi, Daniela; Bartolomei, Massimiliano
  • Journal of the American Chemical Society, Vol. 121, Issue 46
  • DOI: 10.1021/ja9917215

Efficient Diffuse Basis Sets: cc-pV x Z+ and maug-cc-pV x Z
journal, March 2009

  • Papajak, Ewa; Leverentz, Hannah R.; Zheng, Jingjing
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 5
  • DOI: 10.1021/ct800575z

Second‐order perturbation theory with a complete active space self‐consistent field reference function
journal, January 1992

  • Andersson, Kerstin; Malmqvist, Per‐Åke; Roos, Björn O.
  • The Journal of Chemical Physics, Vol. 96, Issue 2
  • DOI: 10.1063/1.462209

LiH Potential Curves and Wavefunctions for X 1Σ+, A 1Σ+, B 1Π, 3Σ+, and 3Π
journal, December 1972

  • Docken, Kate K.; Hinze, Juergen
  • The Journal of Chemical Physics, Vol. 57, Issue 11
  • DOI: 10.1063/1.1678164

Dynamically weighted multiconfiguration self-consistent field: Multistate calculations for F+H2O→HF+OH reaction paths
journal, April 2004

  • Deskevich, Michael P.; Nesbitt, David J.; Werner, Hans-Joachim
  • The Journal of Chemical Physics, Vol. 120, Issue 16
  • DOI: 10.1063/1.1667468

Physical Molecular Mechanics Method for Damped Dispersion
journal, April 2017

  • Verma, Pragya; Wang, Bo; Fernandez, Laura E.
  • The Journal of Physical Chemistry A, Vol. 121, Issue 14
  • DOI: 10.1021/acs.jpca.7b02384

Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization
journal, November 2009

  • Xie, Zhen; Bowman, Joel M.
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 1
  • DOI: 10.1021/ct9004917

Quasi-resonant vibrational energy transfer in N2+N2 collisions: Effect of the long-range interaction
journal, January 2015


A second order multiconfiguration SCF procedure with optimum convergence
journal, June 1985

  • Werner, Hans‐Joachim; Knowles, Peter J.
  • The Journal of Chemical Physics, Vol. 82, Issue 11
  • DOI: 10.1063/1.448627

MCSCF optimization through combined use of natural orbitals and the brillouin-levy-berthier theorem
journal, November 1979

  • Ruedenberg, K.; Cheung, L. M.; Elbert, S. T.
  • International Journal of Quantum Chemistry, Vol. 16, Issue 5
  • DOI: 10.1002/qua.560160511

A van der Waals intermolecular potential for (O 2 ) 2
journal, July 1993

  • Bussery, B.; Wormer, P. E. S.
  • The Journal of Chemical Physics, Vol. 99, Issue 2
  • DOI: 10.1063/1.465367

An improved potential energy surface and multi-temperature quasiclassical trajectory calculations of N 2 + N 2 dissociation reactions
journal, August 2015

  • Bender, Jason D.; Valentini, Paolo; Nompelis, Ioannis
  • The Journal of Chemical Physics, Vol. 143, Issue 5
  • DOI: 10.1063/1.4927571

Systematic ab initio calculations on the energetics and stability of covalent O4
journal, June 2004

  • Hernández-Lamoneda, Ramón; Ramı́rez-Solı́s, Alejandro
  • The Journal of Chemical Physics, Vol. 120, Issue 21
  • DOI: 10.1063/1.1729923

POTLIB 2001: A potential energy surface library for chemical systems
journal, April 2002

  • Duchovic, Ronald J.; Volobuev, Yuri L.; Lynch, Gillian C.
  • Computer Physics Communications, Vol. 144, Issue 2
  • DOI: 10.1016/s0010-4655(01)00437-4

Potential energy curves for N2, NO, O2 and corresponding ions
journal, March 1965


A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

  • Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
  • The Journal of Chemical Physics, Vol. 132, Issue 15
  • DOI: 10.1063/1.3382344

Are atoms intrinsic to molecular electronic wavefunctions? I. The FORS model
journal, September 1982


Third-order multireference perturbation theory The CASPT3 method
journal, October 1996