Theoretical study on the scattering resonance state and isotope effect of the F + HD([H.sub.2]) → HF + D(H) reactive system

The scattering resonance state of the F + [H.sub.2] reactive system has been the focus of the reactive resonance or Feshbach resonance, since the reaction can generate infrared laser. The partial potential-energy surface is constructed with the ab initio method, and the formation mechanism of the scattering resonance is studied. The resonance energy is given, and the first resonance life is estimated. The F + [H.sub.2] and F + HD reactive systems are investigated simultaneously to study the isotope effect, and some valuable results are achieved. Key words: F + [H.sub.2] system, the partial potential-energy surface, isotope effect, scattering resonance state. Compte tenu du fait que la reaction associee a l'etat de resonance de diffusion du systeme reactif F + [H.sub.2] peut generer un laser infrarouge, elle a fait l'objet d'attentions particulieres de la resonance reactive et de la resonance de Feshbach. La surface d'energie potentielle partielle a ete construite a l'aide de methodes theoriques ab initio et on a etudie le mecanisme de formation de la resonance de diffusion. On rapporte l'energie de resonance et on a evalue la vie de la premie re resonance. On a etudie d'une facon simultanee les systemes reactifs F + [H.sub.2] et F + HD afin d'evaluer l'effet isotopique et on a obtenu quelques resultats utiles. Mots-cles : systeme F + [H.sub.2], surface d'energie potentielle partielle, effet isotopique, etat de resonance de diffusion. [Traduit par la Redaction]
Introduction In 1970, Kuppermann (1) predicted the existence of the scattering resonance phenomenon in elementary chemical reactions based on the calculation of quantum-scattering theory. The reactive resonance, or Feshbach resonance, [...]