N-3( ): Full-dimensional ground state potential energy surface, vibrational energy levels, and dynamics

Debasish Koner; Max Schwilk; Sarbani Patra; Evan J Bieske; Markus Meuwly

Journal article

N-3( ): Full-dimensional ground state potential energy surface, vibrational energy levels, and dynamics

Debasish Koner, Max Schwilk, Sarbani Patra, Evan J Bieske, Markus Meuwly

Journal of Chemical Physics | AIP Publishing | Published : 2020

DOI: 10.1063/5.0011957

Abstract

The fundamental vibrational frequencies and higher vibrationally excited states for the N+3 ion in its electronic ground state have been determined from quantum bound state calculations on three-dimensional potential energy surfaces (PESs) computed at the coupled-cluster singles and doubles with perturbative triples [CCSD(T)]-F12b/aug-cc-pVTZ-f12 and multireference configuration interaction singles and doubles with quadruples (MRCISD+Q)/aug-cc-pVTZ levels of theory. The vibrational fundamental frequencies are 1130 cm−1 (ν1, symmetric stretch), 807 cm−1 (ν3, asymmetric stretch), and 406 cm−1 (ν2, bend) on the higher-quality CCSD(T)-F12b surface. Bound state calculations based on even higher l..

View full abstract

University of Melbourne Researchers

Evan Bieske Author

Related Projects (2)

Ions in the Fire: Laser Spectroscopy of Cryogenically Cooled Molecular Ions

This project will combine sophisticated laser and mass spectrometric techniques to probe the structure and function of cryogenically cooled ..

Shape-Shifting Molecules: Photoisomerization Action Spectroscopy

This project aims to examine molecules that change shape in response to light in order to gain insight into the biological processes they co..

Grants

Awarded by Swiss National Science Foundation

Awarded by Australian Research Council Discovery Project

Funding Acknowledgements

Support from the Swiss National Science Foundation through Grant No. 200021-117810, the NCCR MUST (to M.M.), and the University of Basel is also acknowledged. Part of this work was supported by the United State Department of the Air Force, which is gratefully acknowledged (to M.M.). This work was supported by the Australian Research Council Discovery Project (Grant Nos. DP150101427 and DP160100474). The authors acknowledge fruitful discussions with Professor Stefan Willitsch (University of Basel) and Professor Peter Weber (Brown University). M.M. acknowledges the Department of Chemistry of Melbourne University for a Wilsmore Fellowship during which this work has been initiated.