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Author Harding, L. B.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword CHEMISTRY ♦ PHYSICS ♦ MATHEMATICS, COMPUTERS, INFORMATION SCIENCE, MANAGEMENT, LAW, MISCELLANEOUS ♦ CHLORINE COMPOUNDS ♦ CHEMICAL REACTIONS ♦ THEORETICAL DATA ♦ CYANIDES ♦ ADDUCTS ♦ CALCULATION METHODS ♦ MOLECULAR MODELS ♦ ENERGY LEVELS ♦ ELECTRONIC STRUCTURE
Abstract RHF+1+2/cc-pvdz calculations are reported for 14 minima and 9 transition states on the ClHCN ground state potential surface. The calculations predict the lowest energy route for the reaction Cl + HCN {yields} HCl + CN to be a simple, direct, collinear abstraction. A lower energy addition reaction leading to the HClCN adduct is predicted to exist, but no direct pathway from HClCN to HCl + CN could be found. For the reaction of H with ClCN the calculations predict three pathways. These are, in order of increasing barrier height, addition to the carbon, forming HClCN; addition to the nitrogen, forming cis-ClCNH, and abstraction via a slightly bent transition state, forming HCl + CN. 28 refs., 8 figs., 10 tabs.
ISSN 00223654
Educational Use Research
Learning Resource Type Article
Publisher Date 1996-06-13
Publisher Department Argonne National Laboratory (ANL), Argonne, IL
Publisher Place United States
Journal Journal of Physical Chemistry
Volume Number 100
Issue Number 24
Organization Argonne National Laboratory (ANL), Argonne, IL


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