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J Phys Chem A. 2014 Jan 23;118(3):545-53. doi: 10.1021/jp410935k. Epub 2014 Jan 14.

A global potential energy surface describing the N((2)D) + H2O reaction and a quasiclassical trajectory study of the reaction to NH + OH.

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  • 1Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University , Atlanta, Georgia 30322, United States.


We report a global potential energy surface (PES) for the N((2)D) + H2O reaction based on fitting roughly 312‚ÄČ000 UCCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. Quasiclassical trajectory calculations of the N((2)D) + H2O(D2O) reaction with focus on the NH(D) + OH(D) exit channel are performed. An analysis of the internal-state distributions shows that the NH(D) fragment has more internal energy, both rotational and vibrational than the OH(D) fragment, in good agreement with experiment. This difference is traced to nonstatistical dynamics.

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