First-Principles Theory for the H + H 2 O, D 2 O Reactions

• DOI: 10.1126/science.290.5493.961
• Publication Date: 2002-07-27T09:47:44Z
• Authors: Dong H. Zhang; Michael A. Collins; Soo-Y. Lee
• Keywords: Hydrogen atom abstraction; Abstraction; Hot atom; Potential energy surface

A full quantum dynamical study of the reactions a hydrogen atom with water, on an accurate ab initio potential energy surface, is reported. The theoretical results are compared available experimental data for exchange and abstraction in H + D2O H2O. Clear agreement between theory experiment revealed thermal rate coefficients effects vibrational excitation reactants. excellent integral cross sections reaction unprecedented beyond atom-diatom reactions. However, larger than values by more factor 10. Further experiments required to resolve this.