Electronic structure data of singlet N₄
2020-04-24
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Electronic structure data of singlet N₄
Published Date
2020-04-24
Author Contact
Truhlar, Donald G
truhlar@umn.edu
truhlar@umn.edu
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Abstract
Calculated electronic structure energies by CASPT2/maug-cc-pVTZ and CCSD(T)/maug-cc-pVTZ for 21406 geometry points of the singlet N₄ system. These points can be used to fit the global potential energy surface of the ground state of singlet N₄.
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Referenced by
Paukku, Y., Yang, K. R., Varga, Z., & Truhlar, D. G. (2013). Global ab initio ground-state potential energy surface of N₄. The Journal of Chemical Physics, 139(4), 044309.
https://doi.org/10.1063/1.4811653
Bender, J.D.,Valentini, P., Nompelis, I., Paukku, Y., Varga, Z., Truhlar, D.G., Schwartzentruber, T., Candler, G.V. (2015). An improved potential energy surface and multi-temperature quasiclassical trajectory calculations of N₂+ N₂ dissociation reactions. The Journal of Chemical Physics, 143(5), 054304.
https://doi.org/10.1063/1.4927571
Li, Jun, Varga, Zoltan, Truhlar, Donald G, & Guo, Hua. (2020). Many-Body Permutationally Invariant Polynomial Neural Network Potential Energy Surface for N4. Journal of Chemical Theory and Computation, 16(8), 4822-4832.
https://doi.org/10.1021/acs.jctc.0c00430
https://doi.org/10.1063/1.4811653
Bender, J.D.,Valentini, P., Nompelis, I., Paukku, Y., Varga, Z., Truhlar, D.G., Schwartzentruber, T., Candler, G.V. (2015). An improved potential energy surface and multi-temperature quasiclassical trajectory calculations of N₂+ N₂ dissociation reactions. The Journal of Chemical Physics, 143(5), 054304.
https://doi.org/10.1063/1.4927571
Li, Jun, Varga, Zoltan, Truhlar, Donald G, & Guo, Hua. (2020). Many-Body Permutationally Invariant Polynomial Neural Network Potential Energy Surface for N4. Journal of Chemical Theory and Computation, 16(8), 4822-4832.
https://doi.org/10.1021/acs.jctc.0c00430
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Air Force Office of Scientific Research
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Varga, Zoltan; Paukku, Yuliya; Truhlar, Donald G. (2020). Electronic structure data of singlet N₄. Retrieved from the Data Repository for the University of Minnesota (DRUM), https://doi.org/10.13020/776n-tf21.
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