English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

The fundamentals and higher vibrationally excited states for the N$_3^+$ ionin its electronic ground state have been determined from quantum bound statecalculations on 3-dimensional potential energy surfaces (PESs) at theCCSD(T)-F12 and MRCI+Q levels of theory. The vibrational fundamentals are at1130 cm$^{-1}$ ($\nu_1$, symmetric stretch), 807 cm$^{-1}$ ($\nu_3$, asymmetricstretch), and 406 cm$^{-1}$ ($\nu_2$, bend) on the higher-quality CCSD(T)-F12surface. For $\nu_1$, the calculations are close to the estimated frequencyfrom experiment (1170 cm$^{-1}$) and previous calculations\cite{rosmus.n3:1994}which find it at 1190 cm$^{-1}$. Calculations of the vibrational states on theMRCI+Q PES are in qualitative agreement with those using the CCSD(T)-F12 PES.Analysis of the reference CASSCF wave function for the MRCI+Q calculationsprovides further insight into the shape of the PES and lends support for thereliability of Hartree-Fock as the reference wave function for the coupledcluster calculations. According to this, N$_3^+$ has mainly single referencecharacter in all low-energy regions of its electronic ground state ($^3$A$''$)3d PES.

N$_3^+$: Full-Dimensional Potential Energy Surface, Vibrational Energy Levels and Ground State Dynamics