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Title: An experimental and theoretical study of the electronic spectrum of the HBCl free radical

Following our previous discovery of the spectra of the HBX (X = F, Cl, and Br) free radicals [S.-G. He, F. X. Sunahori, and D. J. Clouthier, J. Am. Chem. Soc. 127, 10814 (2005)], the A{sup ~2}A{sup ″}Π−X{sup ~2}A{sup ′} band systems of the HBCl and DBCl free radicals have been studied in detail. The radicals have been prepared in a pulsed electric discharge jet using a precursor mixture of BCl{sub 3} and H{sub 2} or D{sub 2} in high pressure argon. Laser-induced fluorescence (LIF) and single vibronic level emission spectra have been recorded to map out the ground and excited state vibrational energy levels. The band system involves a linear-bent transition between the two Renner-Teller components of what would be a {sup 2}Π electronic state at linearity. We have used high level ab initio theory to calculate the ground and excited state potential energy surfaces and have determined the vibronic energy levels variationally. The theory results were used to assign the LIF spectra which involve transitions from the ground state zero-point level to high vibrational levels of the excited state. The correspondence between theory and experiment, including the transition frequencies, upper state band symmetries, and H, B, and Clmore » isotope shifts, was used to validate the assignments.« less
Authors:
 [1] ; ;  [2] ;  [3]
  1. Department of Chemistry, The University of Jordan, Amman 11942 (Jordan)
  2. Department of Chemistry, University of Kentucky, Lexington, Kentucky 40506-0055 (United States)
  3. Dipartimento di Chimica Industriale “Toso Montanari,” Università di Bologna, Viale Risorgimento 4, 40136 Bologna (Italy)
Publication Date:
OSTI Identifier:
22415457
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 1; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ARGON; BORON CHLORIDES; CHLORINE ISOTOPES; DEUTERIUM; ELECTRIC DISCHARGES; EMISSION SPECTRA; EXCITED STATES; FLUORESCENCE; GROUND STATES; HYDROGEN; LASER RADIATION; LITHIUM FLUORIDES; MIXTURES; POTENTIAL ENERGY; SYMMETRY; VARIATIONAL METHODS