J Espinosa-García

Summary

Affiliation: University of Extremadura
Country: Spain

Publications

  1. ncbi request reprint QCT dynamics study of OH/OD + GeH4 reactions. The problem of water bending excitation
    J Espinosa-García
    Departamento de Quimica Fisica and Instituto de Computación Científica Avanzada ICCAEx, Universidad de Extremadura, 06071 Badajoz, Spain
    Phys Chem Chem Phys . 2016
  2. doi request reprint Theoretical study of the F + NH3 and F + ND3 reactions: mechanism and comparison with experiment
    J Espinosa-García
    Departamento de Quimica Fisica, Universidad de Extremadura 06071 Badajoz, Spain
    J Phys Chem A 115:13759-63. 2011
  3. doi request reprint Quasiclassical trajectory calculations analyzing the role of vibrational and translational energy in the F + CH2D2 reaction
    Joaquin Espinosa-Garcia
    Departamento de Quimica Fisica, Facultad de Ciencias, Universidad de Extremadura, Badajoz 06071, Spain
    J Chem Phys 130:054305. 2009
  4. doi request reprint State-to-state dynamics analysis of the F + CHD3 reaction: a quasiclassical trajectory study
    Joaquin Espinosa-Garcia
    Departamento de Quimica Fisica, Universidad de Extremadura, 06071 Badajoz, Spain
    J Phys Chem A 112:6059-65. 2008
  5. ncbi request reprint Quasi-classical trajectory calculations analyzing the dynamics of the C-H stretch mode excitation in the H+CHD3 reaction
    J Espinosa-García
    Departamento de Quimica Fisica, Universidad de Extremadura, 06071 Badajoz, Spain
    J Phys Chem A 111:5792-9. 2007
  6. ncbi request reprint New analytical potential energy surface for the F(2P)+CH4 hydrogen abstraction reaction: kinetics and dynamics
    J Espinosa-García
    Departamento de Quimica Fisica, Universidad de Extremadura, 06071 Badajoz, Spain
    J Phys Chem A 111:2761-71. 2007
  7. doi request reprint Rate constant calculations of the GeH4 + OH/OD → GeH3 + H2O/HOD reactions using an ab initio based full-dimensional potential energy surface
    J Espinosa-García
    Departamento de Quimica Fisica and Instituto de Computación Científica Avanzada, Universidad de Extremadura, 06071 Badajoz, Spain
    Phys Chem Chem Phys 18:16941-9. 2016
  8. doi request reprint A QCT study of the role of the symmetric and antisymmetric stretch mode excitations of methane in the O((3)P) + CH4 (ν(i) = 0, 1; i = 1, 3) reaction
    J Espinosa-García
    Departamento de Quimica Fisica, Universidad de Extremadura, 06071 Badajoz, Spain
    Phys Chem Chem Phys 17:6009-15. 2015
  9. doi 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
  10. 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

Collaborators

Detail Information

Publications24

  1. ncbi request reprint QCT dynamics study of OH/OD + GeH4 reactions. The problem of water bending excitation
    J Espinosa-García
    Departamento de Quimica Fisica and Instituto de Computación Científica Avanzada ICCAEx, Universidad de Extremadura, 06071 Badajoz, Spain
    Phys Chem Chem Phys . 2016
    ..Several factors were analyzed to account for this discrepancy, and it was concluded that the zero-point energy violation per mode is the main, but not the only, cause...
  2. doi request reprint Theoretical study of the F + NH3 and F + ND3 reactions: mechanism and comparison with experiment
    J Espinosa-García
    Departamento de Quimica Fisica, Universidad de Extremadura 06071 Badajoz, Spain
    J Phys Chem A 115:13759-63. 2011
    ....
  3. doi request reprint Quasiclassical trajectory calculations analyzing the role of vibrational and translational energy in the F + CH2D2 reaction
    Joaquin Espinosa-Garcia
    Departamento de Quimica Fisica, Facultad de Ciencias, Universidad de Extremadura, Badajoz 06071, Spain
    J Chem Phys 130:054305. 2009
    ..All these results were interpreted on the basis of strong coupling between modes along the reaction path, a behavior which seems to be more of the general tendency than the exception in polyatomic reactions...
  4. doi request reprint State-to-state dynamics analysis of the F + CHD3 reaction: a quasiclassical trajectory study
    Joaquin Espinosa-Garcia
    Departamento de Quimica Fisica, Universidad de Extremadura, 06071 Badajoz, Spain
    J Phys Chem A 112:6059-65. 2008
    ....
  5. ncbi request reprint Quasi-classical trajectory calculations analyzing the dynamics of the C-H stretch mode excitation in the H+CHD3 reaction
    J Espinosa-García
    Departamento de Quimica Fisica, Universidad de Extremadura, 06071 Badajoz, Spain
    J Phys Chem A 111:5792-9. 2007
    ..Fourth, the state-to-state angular distributions of the CD3 and CHD2 products are reported, finding that for the reactant ground-state the products are practically sideways, whereas the C-H excitation yields a more forward scattering...
  6. ncbi request reprint New analytical potential energy surface for the F(2P)+CH4 hydrogen abstraction reaction: kinetics and dynamics
    J Espinosa-García
    Departamento de Quimica Fisica, Universidad de Extremadura, 06071 Badajoz, Spain
    J Phys Chem A 111:2761-71. 2007
    ....
  7. doi request reprint Rate constant calculations of the GeH4 + OH/OD → GeH3 + H2O/HOD reactions using an ab initio based full-dimensional potential energy surface
    J Espinosa-García
    Departamento de Quimica Fisica and Instituto de Computación Científica Avanzada, Universidad de Extremadura, 06071 Badajoz, Spain
    Phys Chem Chem Phys 18:16941-9. 2016
    ..We suggest that this difference is associated with the harmonic approximation used in the treatment of vibrational frequencies. ..
  8. doi request reprint A QCT study of the role of the symmetric and antisymmetric stretch mode excitations of methane in the O((3)P) + CH4 (ν(i) = 0, 1; i = 1, 3) reaction
    J Espinosa-García
    Departamento de Quimica Fisica, Universidad de Extremadura, 06071 Badajoz, Spain
    Phys Chem Chem Phys 17:6009-15. 2015
    ..For the dynamic properties analyzed, the theoretical results for the ν3 = 1 mode reproduce the experimental evidence, while those for the ν1 = 1 mode await confirmation. ..
  9. doi 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
    ....
  10. 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. ..
  11. doi 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...
  12. doi 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...
  13. 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...
  14. 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...
  15. 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...
  16. doi 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-García
    Departamento de Quimica Fisica, 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...
  17. 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...
  18. doi request reprint Classical description in a quantum spirit of the prototype four-atom reaction OH + D2
    J Espinosa-García
    Departamento de Quimica Fisica, Universidad de Extremadura, 06071 Badajoz, Spain
    Phys Chem Chem Phys 12:3873-7. 2010
    ....
  19. 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
    ....
  20. 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...
  21. doi request reprint Quasiclassical trajectory study of the effect of antisymmetric stretch mode excitation on the O(³P) + CH₄(ν₃ = 1) → OH + CH₃ reaction on an analytical potential energy surface. Comparison with experiment
    M Monge-Palacios
    Departamento de Quimica Fisica, Universidad de Extremadura, 06071 Badajoz, Spain
    J Chem Phys 141:094307. 2014
    ....
  22. 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
    ....
  23. 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...
  24. 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. ..