Rovibrational dynamics of the quasistructural N2 dimer

Tóbiás, Roland and Fábri, Csaba and Bosquez, Marlene and Kodrycka, Monika and Patkowski, Konrad and Császár, Attila Géza (2025) Rovibrational dynamics of the quasistructural N2 dimer. COMMUNICATIONS CHEMISTRY, 8 (339). pp. 1-16. ISSN 2399-3669

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Abstract

Although the collision-induced absorption spectrum of the nitrogen gas is known in considerable detail, little has been learned experimentally about the structural, dynamical, and rovibrational characteristics of the nitrogen dimer itself. This study explores all these properties of this prototypical van der Waals (vdW) dimer and provides definitive quantum chemical results, mostly with attached conservative uncertainty estimates, particularly for the parent isotopologue, 14N2⋅14N2. The results obtained are based on three analytical representations of the dimer’s ground-state potential energy surface (PES), including two full-dimensional models of spectroscopic accuracy, constructed during the present study. The structural and focal-point analyses confirm that the global minimum of (N2)2 is planar and has atilted, Z-shaped form, with an electronic dissociation energy of 109.3(26) cm−1. After considering zero-point vibrational effects variationally, the first dissociation limit of 14N2⋅14N2 is estimated to be 72.2(15) cm−1. The full- and reduced-dimensional variational nuclear-motion computations performed result in almost 6000 bound rovibrational states for 14N2⋅14N2, including over 100 purely vibrational modes. Effects arising from isotopic substitutions, as well as the shifts and splittings of the two quasi-bound N ≡ N stretch fundamentals, are also examined. An in-depth analysis of the rovibrational eigenstates indicates that N2⋅N2 is a quasistructural molecular complex.

Item Type:	Article
Subjects:	Q Science / természettudomány > QD Chemistry / kémia > QD02 Physical chemistry / fizikai kémia
Depositing User:	Dr. Csaba Fábri
Date Deposited:	08 Sep 2026 14:15
Last Modified:	08 Sep 2026 14:15
URI:	https://real.mtak.hu/id/eprint/245840

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• Rovibrational dynamics of the quasistructural N2 dimer. (deposited 22 Sep 2025 09:34)
  • Rovibrational dynamics of the quasistructural N2 dimer. (deposited 08 Sep 2026 14:15) [Currently Displayed]

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