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Rovibrational dynamics of the quasistructural N2 dimer.

Roland Tóbiás1,2, Csaba Fábri3, Marlene Bosquez4,5

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This study reveals the detailed structure and dynamics of the nitrogen dimer (N2)2 using advanced quantum chemistry. It identifies a planar, Z-shaped global minimum and calculates its dissociation energy and rovibrational states.

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Area of Science:

  • Physical Chemistry
  • Chemical Physics
  • Spectroscopy

Background:

  • Experimental data on the nitrogen dimer (N2)2 is limited despite detailed knowledge of nitrogen gas absorption spectra.
  • Understanding the van der Waals (vdW) dimer's properties is crucial for fundamental chemical physics.

Purpose of the Study:

  • To explore the structural, dynamical, and rovibrational characteristics of the nitrogen dimer (N2)2.
  • To provide definitive quantum chemical results with uncertainty estimates for the 14N2-14N2 isotopologue.

Main Methods:

  • Development of three analytical representations of the dimer's ground-state potential energy surface (PES).
  • Construction of two full-dimensional models of spectroscopic accuracy for the PES.
  • Variational nuclear-motion computations for full- and reduced-dimensional systems.

Main Results:

  • The global minimum of (N2)2 is confirmed as planar with a tilted, Z-shaped structure.
  • Electronic dissociation energy is calculated as 109.3(26) cm-1; the first dissociation limit is estimated at 72.2(15) cm-1.
  • Nearly 6000 bound rovibrational states and over 100 vibrational modes were computed for 14N2-14N2.

Conclusions:

  • The nitrogen dimer (N2)2 is characterized as a quasistructural molecular complex.
  • Isotopic substitution effects and spectral shifts/splittings of N≡N stretch fundamentals were analyzed.
  • The study provides a comprehensive quantum chemical characterization of the nitrogen dimer.