We analyze the centrosymmetric protonated nitrogen dimer, N2…H+…N2 using classical molecular dynamics (MD) and driven molecular dynamics (DMD) simulations on the CCSD(T)-F12b/aug-cc-pVTZ potential energy surface (PES) and the recently developed permutationally invariant polynomial polarizability tensor surface (PTS) at the CCSD(T)/aug-cc-pVTZ-tr (N: spd, H:sp). We report Raman activity between 260 and 2400 cm-1, assign the prominent peaks, and compare our results to available experimental studies in the literature. Moreover, we identified anharmonic spectral features, e.g., the parallel N…H+…N proton transfer overtone in the 500-2000 cm-1 range, a Fermi-like resonance in the Raman spectrum near 2400 cm-1 between the Σg+ N–N stretch fundamental and the Πu overtone corresponding to perpendicular N…H+…N proton transfer. This work makes a connection between chemistry and computer science disciplines. We develop new computational chemistry programs that can be used to simulate vibrational infrared and Raman spectra. Our work assists experimentalists in interpreting vibrational spectra that can facilitate the identification of complexes, such as N2…H+…N2, in interstellar molecular clouds.

Elucidating the Raman vibrational spectra of N2, H+, and N2 using classical molecular dynamics simulations

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