Skip to content
DraconiticResearch
Search Sources API
186,631 studies31 sourcesUpdated 58 min ago
PreprintCC BY 4.0arXiv

Determination of fundamental properties of nitrogen from first principles. II. Potential energy curve and spectroscopic properties of N2

  • Jakub Lang
  • Michał Przybytek
  • Michał Lesiuk
Open at sourcePDFDOICite

Abstract

This work is the second part of the series devoted to first-principles determination of the fundamental properties of nitrogen. In this part, we calculate the potential energy curve for the electronic ground state of N2. The potential is divided into three components: short-, medium-, and long-range, and a different computational protocol is applied to each component, based on a composite coupled cluster approach, genuine multireference methods, and asymptotic expansion of the interaction energy. A particular focus is on the short-range part, as the accuracy of this component is critical from the point of view of metrological applications, including the temperature dependence of many properties of nitrogen gas. Uncertainties of the theoretical data, originating both from basis set incompleteness and applied theoretical method, are rigorously analyzed and provided at 2σ level, i.e. expanded (k=2) uncertainties. The developed potential energy curve is used to calculate the spectroscopic parameters of the N2 ground state and the results are compared with the available theoretical and experimental data.

Related

  1. Determination of fundamental properties of nitrogen from first principles. I. Atomic polarizabilities and long-range dispersion coefficients
    Michał Przybytek, Jakub Lang, Michał Lesiuk
    arXivPreprintCC BY 4.0Full textPhysical chemistryarXiv
  2. Determination of fundamental properties of nitrogen from first principles. III. Temperature and frequency dependence of the molecular polarizability and magnetic susceptibility
    Jakub Lang, Giovanni Garberoglio, Michał Przybytek +1
    arXivPreprintCC BY 4.0Full textPhysical chemistryCondensed matterarXiv
  3. Tailoring the viscoelastic properties of injectable biocomposites: A spectroscopic assessment of the interactions between organic carriers and bioactive glass particles
    I. Gonzalo-Juan, D.U. Tulyaganov, C. Balan +4
    Materials & DesignPeer-reviewedLicence not statedFull text9 citedGeneral chemistryHAL
  4. Engineering optoelectronic and excitonic properties in carbon quantum dots via defect encoding: a first-principles study
    Christian Ebere Enyoh, Qingyue Wang
    Computational Materials SciencePeer-reviewedLicence not statedFull text6 citedMaterials & polymersOpenAlex
  5. First principles study of chalcogen vacancy effect on the optoelectronic and photocatalytic properties of transition metal dichalcogenides monolayers
    Tahir Wahab, Antonio Cammarata, Tomas Polcar
    RSC advancesPeer-reviewedCC BYFull textGeneral chemistryEurope PMC

Cite

BibTeXRIS
BibTeX
@misc{lang2026determination,
  title = {{Determination of fundamental properties of nitrogen from first principles. II. Potential energy curve and spectroscopic properties of N$_2$}},
  author = {Jakub Lang and Michał Przybytek and Michał Lesiuk},
  howpublished = {arXiv},
  year = {2026},
  month = sep,
  doi = {10.48550/arxiv.2607.21212},
  eprint = {2607.21212},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2607.21212},
  note = {CC BY 4.0},
}
RIS
TY  - UNPB
TI  - Determination of fundamental properties of nitrogen from first principles. II. Potential energy curve and spectroscopic properties of N_2
AU  - Jakub Lang
AU  - Michał Przybytek
AU  - Michał Lesiuk
PY  - 2026
DA  - 2026/09/08
PB  - arXiv
DO  - 10.48550/arxiv.2607.21212
UR  - https://arxiv.org/abs/2607.21212
AB  - This work is the second part of the series devoted to first-principles determination of the fundamental properties of nitrogen. In this part, we calculate the potential energy curve for the electronic ground state of N_2. The potential is divided into three components: short-, medium-, and long-range, and a different computational protocol is applied to each component, based on a composite coupled cluster approach, genuine multireference methods, and asymptotic expansion of the interaction energy. A particular focus is on the short-range part, as the accuracy of this component is critical from the point of view of metrological applications, including the temperature dependence of many properties of nitrogen gas. Uncertainties of the theoretical data, originating both from basis set incompleteness and applied theoretical method, are rigorously analyzed and provided at 2σ level, i.e. expanded (k=2) uncertainties. The developed potential energy curve is used to calculate the spectroscopic parameters of the N_2 ground state and the results are compared with the available theoretical and experimental data.
ER  -