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MARVEL analysis of the measured high-resolution spectra of [formula omitted]NH.

Authors :
Darby-Lewis, Daniel
Shah, Het
Joshi, Dhyeya
Khan, Fahd
Kauwo, Miles
Sethi, Nikhil
Bernath, Peter F.
Furtenbacher, Tibor
Tóbiás, Roland
Császár, Attila G.
Tennyson, Jonathan
Source :
Journal of Molecular Spectroscopy. Aug2019, Vol. 362, p69-76. 8p.
Publication Year :
2019

Abstract

• Measured Active Rotational-Vibrational Energy Levels technique applied to transitions involving 4 electronic states of NH. • 3002 transitions identified from 18 sources. • 1058 rovibronic energy levels determined. 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 M arvel (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. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00222852
Volume :
362
Database :
Academic Search Index
Journal :
Journal of Molecular Spectroscopy
Publication Type :
Academic Journal
Accession number :
137594989
Full Text :
https://doi.org/10.1016/j.jms.2019.06.002