Global ab initio ground-state potential energy surface of N4

Yuliya Paukku, Ke R. Yang, Z. Varga, Donald G. Truhlar

Research output: Contribution to journalArticle

88 Citations (Scopus)

Abstract

We present a global ground-state potential energy surface for N4 suitable for treating high-energy vibrational-rotational energy transfer and collision-induced dissociation in N2-N2 collisions. To obtain the surface, complete active space second-order perturbation theory calculations were performed for the ground singlet state with an active space of 12 electrons in 12 orbitals and the maug-cc-pVTZ triple zeta basis set. About 17 000 ab initio data points have been calculated for the N4 system, distributed along nine series of N2 + N2 geometries and three series of N3 + N geometries. The six-dimensional ground-state potential energy surface is fitted using least-squares fits to the many-body component of the electronic energies based on permutationally invariant polynomials in bond order variables.

Original languageEnglish
Article number044309
JournalThe Journal of Chemical Physics
Volume139
Issue number4
DOIs
Publication statusPublished - Jul 28 2013

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Potential energy surfaces
Ground state
potential energy
ground state
collisions
Geometry
geometry
Energy transfer
polynomials
perturbation theory
energy transfer
Polynomials
dissociation
orbitals
energy
Electrons
electronics
electrons

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Global ab initio ground-state potential energy surface of N4 . / Paukku, Yuliya; Yang, Ke R.; Varga, Z.; Truhlar, Donald G.

In: The Journal of Chemical Physics, Vol. 139, No. 4, 044309, 28.07.2013.

Research output: Contribution to journalArticle

Paukku, Yuliya ; Yang, Ke R. ; Varga, Z. ; Truhlar, Donald G. / Global ab initio ground-state potential energy surface of N4 In: The Journal of Chemical Physics. 2013 ; Vol. 139, No. 4.
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