J Espinosa-García

Summary

Affiliation: University of Extremadura
Country: Spain

Publications

  1. ncbi request reprint Dynamics of the O(3P) + CH4 hydrogen abstraction reaction at hyperthermal collision energies
    E González-Lavado
    Departamento de Quimica Fisica, Universidad de Extremadura, 06071 Badajoz, Spain
    Phys Chem Chem Phys 16:8428-33. 2014
  2. doi request reprint Bond and mode selectivity in the OH + NH2D reaction: a quasi-classical trajectory calculation
    M Monge-Palacios
    Departamento de Quimica Fisica, Universidad de Extremadura, 06071 Badajoz, Spain
    Phys Chem Chem Phys 15:19180-90. 2013
  3. ncbi request reprint The hydrogen abstraction reaction H + CH4. II. Theoretical investigation of the kinetics and dynamics
    J Espinosa-García
    Departamento de Quimica Fisica, Universidad de Extremadura, Badajoz, Spain
    J Chem Phys 130:184315. 2009
  4. ncbi request reprint Quasi-classical trajectory study of the role of vibrational and translational energy in the Cl((2)P) + NH(3) reaction
    M Monge-Palacios
    Departamento de Quimica Fisica, Universidad de Extremadura, 06071 Badajoz, Spain
    Phys Chem Chem Phys 14:7497-508. 2012
  5. ncbi request reprint Quasi-classical trajectory calculations of the hydrogen abstraction reaction H + NH3
    Joaquin Espinosa-Garcia
    Departamento de Quimica Fisica, Universidad de Extremadura, 06006 Badajoz, Spain
    J Phys Chem A 114:6194-200. 2010
  6. ncbi request reprint QCT and QM calculations of the Cl(2P) + NH3 reaction: influence of the reactant well on the dynamics
    M Monge-Palacios
    Departamento de Quimica Fisica, Universidad de Extremadura, 06071 Badajoz, Spain
    Phys Chem Chem Phys 14:4824-34. 2012
  7. ncbi request reprint Classical description in a quantum spirit of the prototype four-atom reaction OH + D(2)
    J Espinosa Garcia
    , Universidad de Extremadura, 06071 Badajoz, Spain
    Phys Chem Chem Phys 12:3873-7. 2010
  8. ncbi request reprint Analytical potential energy surface and kinetics of the NH(3) + H --> NH(2) + H(2) hydrogen abstraction and the ammonia inversion reactions
    J Espinosa Garcia
    , Universidad de Extremadura, Spain
    J Phys Chem A 114:4455-63. 2010
  9. doi request reprint Theoretical rate constants and kinetic isotope effects in the reaction of methane with H, D, T, and Mu atoms
    J Espinosa-García
    Dpto, Química Física, Universidad de Extremadura, Badajoz, 06071, Spain
    Phys Chem Chem Phys 10:1277-84. 2008
  10. ncbi request reprint Theoretical study of the trapping of the OOH radical by coenzyme Q
    Joaquin Espinosa-Garcia
    Departamento de Quimica Fisica, Facultad de Ciencias, Universidad de Extremadura, 06071 Badajoz, Spain
    J Am Chem Soc 126:920-7. 2004

Collaborators

Detail Information

Publications15

  1. ncbi request reprint Dynamics of the O(3P) + CH4 hydrogen abstraction reaction at hyperthermal collision energies
    E González-Lavado
    Departamento de Quimica Fisica, Universidad de Extremadura, 06071 Badajoz, Spain
    Phys Chem Chem Phys 16:8428-33. 2014
    ....
  2. doi request reprint Bond and mode selectivity in the OH + NH2D reaction: a quasi-classical trajectory calculation
    M Monge-Palacios
    Departamento de Quimica Fisica, Universidad de Extremadura, 06071 Badajoz, Spain
    Phys Chem Chem Phys 15:19180-90. 2013
    ..All these results were interpreted on the basis of strong coupling between modes along the reaction path, a behaviour which seems to be more the general tendency than the exception in polyatomic reactions. ..
  3. ncbi request reprint The hydrogen abstraction reaction H + CH4. II. Theoretical investigation of the kinetics and dynamics
    J Espinosa-García
    Departamento de Quimica Fisica, Universidad de Extremadura, Badajoz, Spain
    J Chem Phys 130:184315. 2009
    ..The agreement with this wide variety of kinetic and dynamic experimental data (always qualitative and in some cases quantitative) shows the capacity of the PES-2008 surface to describe the reaction system...
  4. ncbi request reprint Quasi-classical trajectory study of the role of vibrational and translational energy in the Cl((2)P) + NH(3) reaction
    M Monge-Palacios
    Departamento de Quimica Fisica, Universidad de Extremadura, 06071 Badajoz, Spain
    Phys Chem Chem Phys 14:7497-508. 2012
    ..This result is interpreted on the basis of non-conservation of the ZPE per mode...
  5. ncbi request reprint Quasi-classical trajectory calculations of the hydrogen abstraction reaction H + NH3
    Joaquin Espinosa-Garcia
    Departamento de Quimica Fisica, Universidad de Extremadura, 06006 Badajoz, Spain
    J Phys Chem A 114:6194-200. 2010
    ..The effect of the zero-point energy constraint on these dynamical properties was analyzed...
  6. ncbi request reprint QCT and QM calculations of the Cl(2P) + NH3 reaction: influence of the reactant well on the dynamics
    M Monge-Palacios
    Departamento de Quimica Fisica, Universidad de Extremadura, 06071 Badajoz, Spain
    Phys Chem Chem Phys 14:4824-34. 2012
    ..Thus, the PES-2010 surface yields a forward-backward symmetry in the scattering, while when the reactant well is removed with the mod-PES the shape is more isotropic...
  7. ncbi request reprint Classical description in a quantum spirit of the prototype four-atom reaction OH + D(2)
    J Espinosa Garcia
    , Universidad de Extremadura, 06071 Badajoz, Spain
    Phys Chem Chem Phys 12:3873-7. 2010
    ....
  8. ncbi request reprint Analytical potential energy surface and kinetics of the NH(3) + H --> NH(2) + H(2) hydrogen abstraction and the ammonia inversion reactions
    J Espinosa Garcia
    , Universidad de Extremadura, Spain
    J Phys Chem A 114:4455-63. 2010
    ..The values found were 3.6 and 0.37 cm(-1), respectively, which although higher than experimental values, reproduce the experimental behavior on isotopic substitution...
  9. doi request reprint Theoretical rate constants and kinetic isotope effects in the reaction of methane with H, D, T, and Mu atoms
    J Espinosa-García
    Dpto, Química Física, Universidad de Extremadura, Badajoz, 06071, Spain
    Phys Chem Chem Phys 10:1277-84. 2008
    ..These were the zero-point energy, tunneling effect, and the role of the reactivity from methane excited vibrational states...
  10. ncbi request reprint Theoretical study of the trapping of the OOH radical by coenzyme Q
    Joaquin Espinosa-Garcia
    Departamento de Quimica Fisica, Facultad de Ciencias, Universidad de Extremadura, 06071 Badajoz, Spain
    J Am Chem Soc 126:920-7. 2004
    ..This result strongly contrasts with that, also obtained by our group, for the more reactive OH radical, which attacks ubiquinone by an addition mechanism, with a diffusion-controlled rate of 6.25 x 10(10) M(-1) s(-1), at 298 K...
  11. ncbi request reprint Trapping of the OH radical by alpha-tocopherol: a theoretical study
    M Navarrete
    Departamento de Quimica Fisica, Universidad de Extremadura, 06071 Badajoz, Spain
    J Phys Chem A 109:4777-84. 2005
    ....
  12. doi request reprint Dynamics study of the OH + NH3 hydrogen abstraction reaction using QCT calculations based on an analytical potential energy surface
    M Monge-Palacios
    Departamento de Quimica Fisica, Universidad de Extremadura, 06071 Badajoz, Spain
    J Chem Phys 138:214306. 2013
    ..e., with the mediation of a trapping complex, mainly in the product well. Finally, the effect of the zero-point energy constraint on the dynamics properties was analyzed...
  13. ncbi request reprint Role of Vibrational and Translational Energy in the OH + NH3 Reaction: A Quasi-Classical Trajectory Study
    M Monge-Palacios
    Departamento de Quimica Fisica, Universidad de Extremadura, 06071 Badajoz, Spain
    J Phys Chem A 117:5042-51. 2013
    ....
  14. doi request reprint Ab initio based potential energy surface and kinetics study of the OH + NH3 hydrogen abstraction reaction
    M Monge-Palacios
    Departamento de Química Física, Universidad de Extremadura, 06071 Badajoz, Spain
    J Chem Phys 138:084305. 2013
    ..The KIEs reproduce the values obtained from ab initio calculations in the common temperature range, although unfortunately no experimental information is available for comparison...
  15. doi request reprint Theoretical kinetics study of the F((2)P) + NH3 hydrogen abstraction reaction
    J Espinosa-García
    Departamento de Quimica Fisica, Universidad de Extremadura, 06071 Badajoz, Spain
    J Phys Chem A 118:554-60. 2014
    ..At present, the reason for this discrepancy is not clear, although we point out some possible reasons in the light of current theoretical calculations. ..