Infrared and EPR spectroscopic study of open-shell reactive intermediates: F + NH3 in solid argon
Low-Temperature Physics and Chemistry in Cryomatrice
DOI (Low Temperature Physics):
https://doi.org/10.1063/1.1312400Ключові слова:
PACS: 82.30.CfАнотація
Mobile F atoms react with NH3 molecules in an argon matrix at temperatures T=7√35 K. The open-shell NH2√HF complex was observed by EPR and infrared spectroscopies as the main product of this reaction. The hyperfine constants of the NH2√HF complex aN=1.20 mT, aH=2.40 mT, and aF=0.70 mT were determined from the EPR spectra of samples using NH3, 15NH3 and ND3 isotopomers. Prominent features of the infrared spectrum of NH2√HF are a strongly red-shifted HF stretching mode (Dn≈ - 720 cm-1 relative to that for isolated HF) and strong absorptions at 791 and 798 cm-1 attributed to HF librational modes in the complex. Quantum chemistry calculations reveal that the hydrogen-bonded NH2 √HF complex has a planar C2n structure and a binding energy of 51 kJ/mol. Calculated hyperfine constants and vibrational frequencies of the complex are in good agreement with those observed in the EPR and IR experiments.
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2000-09-10
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Eugenii Ya. Misochko, Ilya U. Goldschleger, Alexander V. Akimov, and Charles A. Wight, Infrared and EPR spectroscopic study of open-shell reactive intermediates: F + NH3 in solid argon: Low-Temperature Physics and Chemistry in Cryomatrice, Low Temp. Phys. 26, (2000) [Fiz. Nizk. Temp. 26, 981-991, (2000)] DOI: https://doi.org/10.1063/1.1312400.
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