MARVEL analysis of the measured high-resolution spectra of 14 NH

Daniel Darby-Lewis, Het Shah, Dhyeya Joshi, Fahd Khan, Miles Kauwo, Nikhil Sethi, Peter F. Bernath, Tibor Furtenbacher, Roland Tóbiás, Attila G. Császár, Jonathan Tennyson

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4 Citations (Scopus)

Abstract

Rovibronic energy levels are determined for four low-lying electronic states (X 3 Σ-, A 3Π, a 1 Δ, and c 1 Π) of the imidogen free radical (14 NH) using the MARVEL (Measured Active Rotational-Vibrational Energy Levels) technique. Compilation of transitions from both laboratory measurements and solar spectra, found in 18 publications, yields a dataset of 3002 rovibronic transitions forming elements of a measured spectroscopic network (SN). At the end of the MARVEL procedure, the majority of the transitions form a single, self-consistent SN component of 2954 rovibronic transitions and 1058 energy levels, 542, 403, and 58 for the X 3 Σ-, A 3Π, and c 1 Π electronic states, respectively. The a 1 Δ electronic state is characterized by 55 Λ-doublet levels, counting each level only once. Electronic structure computations show that unusually the CCSD(T) method does not accurately predict the a 1 Δ excitation energy even at the complete basis set limit.

Original languageEnglish
Pages (from-to)69-76
Number of pages8
JournalJournal of Molecular Spectroscopy
Volume362
DOIs
Publication statusPublished - Aug 2019

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Spectroscopy
  • Physical and Theoretical Chemistry

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    Darby-Lewis, D., Shah, H., Joshi, D., Khan, F., Kauwo, M., Sethi, N., Bernath, P. F., Furtenbacher, T., Tóbiás, R., Császár, A. G., & Tennyson, J. (2019). MARVEL analysis of the measured high-resolution spectra of 14 NH. Journal of Molecular Spectroscopy, 362, 69-76. https://doi.org/10.1016/j.jms.2019.06.002