Reaction Dynamics of NH2+OH on an Interpolated Potential Energy Surface

Document Type : Regular Article

Authors

1 Department of Chemistry, Shiraz University

2 Department of chemistry, Yasouj University

3 Department of Chemistry, Shiraz UNiversity

Abstract

QCT calculations were performed to study the behavior of energized NH2OH formed by association collision of NH2 radical with OH radical. A potential energy surface that describes the behavior of the title reaction has been constructed by interpolation of ab initio data. H2O, HON, HNO, NH3, O, H2NO, cis or trans-HONH, and H products and two vibrationally energized NH2OH and NH3O adducts were observed. The reaction probabilities and effective cross sections for different products are reported. The branching ratios for different channels are in good agreement with the previous studies. The net rate constant for consumption of the reactants is calculated as a function of effective cross section. The calculated QCT rate constant for the formation of NH2OH is lower than the calculated rate constant from our previously study based on the RRKM-TST method that could be due to ignorance of stabilization process in QCT calculations. In QCT calculations the only reason for the stabilization of these highly vibrationaly energized intermediates is intramolecular vibrational redistribution (IVR) process.

Graphical Abstract

Reaction Dynamics of NH2+OH on an Interpolated Potential Energy Surface

Keywords

Main Subjects

References

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History

  • Receive Date: 17 February 2013
  • Revise Date: 24 November 2013
  • Accept Date: 30 November 2013

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