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Title: Theoretical study of reactions on the ClHCN surface

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.

Authors:
 [1]
  1. Argonne National Lab., IL (United States)
Publication Date:
Research Org.:
Argonne National Laboratory (ANL), Argonne, IL
OSTI Identifier:
374482
DOE Contract Number:  
W-31109-ENG-38
Resource Type:
Journal Article
Journal Name:
Journal of Physical Chemistry
Additional Journal Information:
Journal Volume: 100; Journal Issue: 24; Other Information: PBD: 13 Jun 1996
Country of Publication:
United States
Language:
English
Subject:
40 CHEMISTRY; 66 PHYSICS; 99 MATHEMATICS, COMPUTERS, INFORMATION SCIENCE, MANAGEMENT, LAW, MISCELLANEOUS; CHLORINE COMPOUNDS; CHEMICAL REACTIONS; THEORETICAL DATA; CYANIDES; ADDUCTS; CALCULATION METHODS; MOLECULAR MODELS; ENERGY LEVELS; ELECTRONIC STRUCTURE

Citation Formats

Harding, L B. Theoretical study of reactions on the ClHCN surface. United States: N. p., 1996. Web. doi:10.1021/jp960490a.
Harding, L B. Theoretical study of reactions on the ClHCN surface. United States. doi:10.1021/jp960490a.
Harding, L B. Thu . "Theoretical study of reactions on the ClHCN surface". United States. doi:10.1021/jp960490a.
@article{osti_374482,
title = {Theoretical study of reactions on the ClHCN surface},
author = {Harding, L B},
abstractNote = {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.},
doi = {10.1021/jp960490a},
journal = {Journal of Physical Chemistry},
number = 24,
volume = 100,
place = {United States},
year = {1996},
month = {6}
}