title: Vector correlations in the F + HO → HF + O reaction and its isotopic variant.
abstract: The F + H(D)O → HF(DF) + O reactions have been studied using quasi-classical trajectory (QCT) calculation method, based on the three different potential energy surfaces (PESs) of Gomez-Carrasco et al. (J Chem Phys 2004, 121:4605; J Chem Phys 2005, 123:114310; Chem Phys Lett 2007, 435:188). Facilitated with the analysis of the QCT results, the pictures for product scattering and product polarizations have been presented to investigate the vector correlations in the two reactions, with effects of isotope substitution and electronic state as well as collision energy being revealed at a chemical stereodynamical level.
authors.affiliation: School of Chemical Engineering, Dalian University of Technology, Dalian 116023, China.
authors.forename: Dan
authors.initials: D
authors.lastname: Zhao
authors.forename: TianShu
authors.initials: T
authors.lastname: Chu
authors.forename: Ce
authors.initials: C
authors.lastname: Hao
mesh_terms: D003198:Computer Simulation; D005461:Fluorine / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D007554:Isotopes / Q000737:chemistry*; D008956:Models, Chemical; D010084:Oxidation-Reduction; D010100:Oxygen / Q000737:chemistry*
chemical_list: D007554:Isotopes; D005461:Fluorine; D006859:Hydrogen; D010100:Oxygen