Simon T Banks

Summary

Affiliation: University of Oxford
Country: UK

Publications

  1. ncbi Reduced dimensionality quantum dynamics of Cl + CH4 --> HCl + CH3 on an ab initio potential
    Simon T Banks
    Physical and Theoretical Chemistry Department, University of Oxford, South Parks Road, Oxford, UK
    Phys Chem Chem Phys 9:933-43. 2007
  2. ncbi An improved treatment of spectator mode vibrations in reduced dimensional quantum dynamics: application to the hydrogen abstraction reactions mu + CH4, H + CH4, D + CH4, and CH3 + CH4
    Simon T Banks
    Department of Chemistry, University of Oxford, PTCL, South Parks Road, Oxford OX1 3QZ, United Kingdom
    J Chem Phys 131:044111. 2009
  3. ncbi Reduced dimensionality spin-orbit dynamics of CH3 + HCl ⇌ CH4 + Cl on ab initio surfaces
    Sarah M Remmert
    Department of Chemistry, University of Oxford, PTCL, South Parks Road, Oxford OX13QZ, United Kingdom
    J Chem Phys 134:204311. 2011
  4. ncbi Reduced dimensionality quantum dynamics of CH3 + CH4 --> CH4 + CH3: symmetric hydrogen exchange on an Ab initio potential
    Sarah M Remmert
    Department of Chemistry, University of Oxford, PTCL, South Parks Road, Oxford, OX13QZ, United Kingdom
    J Phys Chem A 113:4255-64. 2009

Collaborators

Detail Information

Publications4

  1. ncbi Reduced dimensionality quantum dynamics of Cl + CH4 --> HCl + CH3 on an ab initio potential
    Simon T Banks
    Physical and Theoretical Chemistry Department, University of Oxford, South Parks Road, Oxford, UK
    Phys Chem Chem Phys 9:933-43. 2007
    ..The calculated KIE compares favourably with experiment. Finally, we discuss the sensitivity of the results of dynamics simulations on the accuracy of the fitted potential...
  2. ncbi An improved treatment of spectator mode vibrations in reduced dimensional quantum dynamics: application to the hydrogen abstraction reactions mu + CH4, H + CH4, D + CH4, and CH3 + CH4
    Simon T Banks
    Department of Chemistry, University of Oxford, PTCL, South Parks Road, Oxford OX1 3QZ, United Kingdom
    J Chem Phys 131:044111. 2009
    ..We carry out two-dimensional quantum reactive scattering calculations for these reactions to highlight instances where the choice of coordinates may have a significant impact on the evaluated thermal rate constants...
  3. ncbi Reduced dimensionality spin-orbit dynamics of CH3 + HCl ⇌ CH4 + Cl on ab initio surfaces
    Sarah M Remmert
    Department of Chemistry, University of Oxford, PTCL, South Parks Road, Oxford OX13QZ, United Kingdom
    J Chem Phys 134:204311. 2011
    ..Electronically excited state dynamics are seen to play a small but significant role as consistent with experimental conclusions...
  4. ncbi Reduced dimensionality quantum dynamics of CH3 + CH4 --> CH4 + CH3: symmetric hydrogen exchange on an Ab initio potential
    Sarah M Remmert
    Department of Chemistry, University of Oxford, PTCL, South Parks Road, Oxford, OX13QZ, United Kingdom
    J Phys Chem A 113:4255-64. 2009
    ..State-to-state differential and initial state-selected integral cross sections are presented and discussed. Primary and secondary kinetic isotope effects for two symmetric deuterated variants of the title reaction are also presented...