J Espinosa-García

Summary

Affiliation: University of Extremadura
Country: Spain

Publications

  1. ncbi 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
  2. ncbi 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
  3. ncbi 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
  4. ncbi 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
  5. ncbi 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
  6. ncbi 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
  7. ncbi 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
  8. ncbi 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

Collaborators

Detail Information

Publications8

  1. ncbi 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...
  2. ncbi 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...
  3. ncbi 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...
  4. ncbi 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...
  5. ncbi 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...
  6. ncbi 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...
  7. ncbi 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...
  8. ncbi 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
    ....