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Title: Analysis of a new MoO transition in the near-IR: A combined theoretical and experimental study

The near-infrared electronic spectrum of MoO has been recorded in emission using the Fourier transform spectrometer associated with the National Solar Observatory at Kitt Peak, AZ. The gas phase MoO molecules were produced in a neon-based electric discharge using a molybdenum hollow cathode and a trace amount of oxygen. One MoO molecular band was observed in the spectrum with a red-degraded bandhead at 6735 cm{sup −1} and is assigned as the (0,0) band of the c {sup 3}Π{sub 1} − a {sup 3}Σ{sup −}{sub 0+} transition. The assignment is based upon isotopologue shifts and ab initio calculations. Results from the ab initio calculations and analysis are presented. The new calculations support the assignment of the observed transition and have led to reassignment of several electronic states from previous work.
Authors:
; ;  [1] ;  [2]
  1. Department of Chemistry, Southern Illinois University Edwardsville, Edwardsville, Illinois 62026 (United States)
  2. Computational and Theoretical Chemistry Group, Department of Chemistry, Southern Methodist University, Dallas, Texas 75275 (United States)
Publication Date:
OSTI Identifier:
22436558
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 13; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ELECTRIC DISCHARGES; EMISSION; FOURIER TRANSFORM SPECTROMETERS; MOLECULES; MOLYBDENUM; NEON; PEAKS; SPECTRA; TRACE AMOUNTS