H + CD4 abstraction reaction dynamics: product energy partitioning

The Journal of Physical Chemistry. a
Wenfang HuRichard N Zare

Abstract

This paper presents experimental and theoretical studies of the product energy partitioning associated with the H + CD4 (nu = 0) --> HD + CD3 reaction for the collision energy range 0.5-3.0 eV. The theoretical results are based on quasiclassical trajectories from (1) first principles direct dynamics calculations (B3LYP/6-31G), (2) an empirical surface developed by Espinosa-García [J. Chem. Phys. 2002, 116, 10664] (EG), and (3) two semiempirical surfaces (MSINDO and reparametrized MSINDO). We find that most of the energy appears in product translation at energies just above the reactive threshold; however, HD vibration and rotation become quite important at energies above 1 eV, each accounting for over 20% of the available energy above 1.5 eV, according to the B3LYP calculations. The barrier on the B3LYP surface, though being later than that on EG, predicts significantly higher HD vibrational excitation than EG. This deviation is contradictory to what would be expected on the basis of the Polanyi rules and derives from modest differences in the potential energy surfaces. The CD3 internal energy is generally quite low, and we present detailed rotational state distributions which show that the CD3 rotational distribution is largel...Continue Reading

References

Jan 7, 2003·Physical Review Letters·Dong H ZhangSoo-Y Lee
Nov 6, 2003·Angewandte Chemie·Jon P CamdenRichard N Zare
Jul 23, 2004·The Journal of Chemical Physics·Boutheina Kerkeni, David C Clary
Nov 20, 2004·The Journal of Chemical Physics·M BrouardC Vallance
Aug 25, 2005·Journal of the American Chemical Society·Jon P CamdenGeorge C Schatz

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Citations

Oct 25, 2006·Proceedings of the National Academy of Sciences of the United States of America·Joel M Bowman
Nov 17, 2010·Proceedings of the National Academy of Sciences of the United States of America·Geert-Jan KroesDaniel J Auerbach
Jul 10, 2010·Proceedings of the National Academy of Sciences of the United States of America·Weiqing ZhangXueming Yang
May 9, 2012·Proceedings of the National Academy of Sciences of the United States of America·Gábor Czakó, Joel M Bowman
Jan 21, 2006·The Journal of Chemical Physics·Xiubin ZhangJoel M Bowman
Jan 28, 2006·The Journal of Chemical Physics·Jon P CamdenRichard N Zare
Feb 17, 2011·The Journal of Chemical Physics·Yong ZhouDong H Zhang
May 20, 2009·The Journal of Chemical Physics·J Espinosa-GarcíaJ C Corchado
Dec 25, 2007·The Journal of Chemical Physics·Liling ZhangDong H Zhang
Jan 6, 2016·The Journal of Physical Chemistry. a·Daniela Schäpers, Uwe Manthe
Jan 10, 2016·The Journal of Chemical Physics·Tibor NagyGyörgy Lendvay
Feb 27, 2016·The Journal of Physical Chemistry. a·Anna VikárGyörgy Lendvay
Oct 13, 2006·The Journal of Chemical Physics·Alexey Teslja, James J Valentini
Nov 17, 2017·Chemical Society Reviews·Bina FuDavid C Clary
Mar 15, 2011·Physical Chemistry Chemical Physics : PCCP·Joel M BowmanBina Fu
Mar 20, 2009·The Journal of Physical Chemistry. a·Joshua P LayfieldDiego Troya
Nov 10, 2006·Chemical Reviews·Antonio Fernandez-RamosDonald G Truhlar
Feb 25, 2009·The Journal of Physical Chemistry. a·Kurt M Christoffel, Joel M Bowman
Mar 19, 2014·The Journal of Physical Chemistry. a·Huilin PanXueming Yang
Mar 27, 2018·Journal of Chemical Theory and Computation·Bina Fu, Dong H Zhang

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