Ab initio molecular orbital study of the catalytic exchange reaction between hydrogen and sodium amide
Por:
Pineda J., Novaro O., Daudey J.P., Blaisten-Barojas E.
Publicada:
1 ene 1979
Resumen:
An ab initio MO-SCF study of the reaction pathway of the catalytic exchange between NaNH2 and HD is presented. The results compare quite well with previous studies of the kinetics of the ammonia-deuterium exchange reaction with homogeneous alkali amide catalysts, which is a process used for the production of heavy water. The capacity of the amide to effectively lower the activation barrier for the HD scission is evidenced from this study. A parallel study of the same reaction using the nonempirical pseudopotential method is also carried out in order to show the value and deficiencies of this alternative approach vis-à-vis the all-electron results. © 1979 American Institute of Physics.
Filiaciones:
Pineda J.:
Instituto de Física, Universidad Nacional Autónoma de México, Apdo. Post. 20-364, México 20, D. F., Mexico
Novaro O.:
Instituto de Física, Universidad Nacional Autónoma de México, Apdo. Post. 20-364, México 20, D. F., Mexico
Daudey J.P.:
Instituto de Física, Universidad Nacional Autónoma de México, Apdo. Post. 20-364, México 20, D. F., Mexico
Laboratoire de Physique Quantique, Université P. Sabatier, 118 Route de Narbonne, Toulouse, France
Blaisten-Barojas E.:
Instituto de Física, Universidad Nacional Autónoma de México, Apdo. Post. 20-364, México 20, D. F., Mexico
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