Theoretical study on the scattering resonance state and isotope effect of the F + HD(H2) → HF + D(H) reactive system

Hong Yue; Xi Lu; Zhengting Cai; Xiaomin Sun
May 2009
Canadian Journal of Chemistry;May2009, Vol. 87 Issue 5, p684
Academic Journal
The scattering resonance state of the F + H2 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 + H2 and F + HD reactive systems are investigated simultaneously to study the isotope effect, and some valuable results are achieved. Compte tenu du fait que la réaction associée à l’état de résonance de diffusion du système réactif F + H2 peut générer un laser infrarouge, elle a fait l’objet d’attentions particulières de la résonance réactive et de la résonance de Feshbach. La surface d’énergie potentielle partielle a été construite à l’aide de méthodes théoriques ab initio et on a étudié le mécanisme de formation de la résonance de diffusion. On rapporte l’énergie de résonance et on a évalué la vie de la première résonance. On a étudié d’une façon simultanée les systèmes réactifs F + H2 et F + HD afin d’évaluer l’effet isotopique et on a obtenu quelques résultats utiles.


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