Vibration Dynamics of H+F2 Reactive Scattering

Bu çalışmada kimyasal lazerler için önemli olan, taban elektronik durum üzerinde H+F2 reaksiyonunun titreşim dağılımları görüşülmüştür. Reaksiyonla oluşan HF molekülü, belli çarpışma enerjilerinde, başlangıç ve son kuantum durumlarına bağlı olarak incelenmiştir. Sonuçlar, güçlü etkileşme bölgesinde daha gerçekçi değerleri verebilen potansiyel enerji yüzeyi üzerinde zamana bağlı kuantum mekaniksel Reel Dalga Paketi (RWP) kullanılarak elde edildi. Bir durumdan diğerine reaksiyon dağılımları, 0,105 eV luk deneysel sonuçlar ve 0,494 ve 0,086 eV luk Yarı Klasik İz metodu (QCT) sonuçları ile kıyaslayabilmek için hesaplandı. Ayrıca bu çalışmada, elde edilen hız sabitleri literatürde bulunan deneysel ve teorik değerlerle karşılaştırıldı ve birbirleri ile iyi uyumda oldukları gözlemlendi.

Anahtar Kelimeler:

Reaksiyon Dinamiği, HF Lazerler, Reaksiyon Hız Sabiti, İhtimaliyet

Vibration Dynamics of H+F2 Reactive Scattering

In this paper the vibration distributions of H+F2 reaction on the ground electronic state, which are important for chemical laser, have been discussed. The HF molecule formed by this reaction has been examined depending on the initial and final vibration states in particular collision energies. The results have been obtained using time dependent quantum mechanical Real Wave Packet (RWP) method on Potential Energy Surface (PES) [Chemical Physics Letters, Vol. 496, 2010, 248-263], which can be given more realistic values in the strong interaction region. The state to state reaction distributions have been calculated to be able to compare with both experimental results at the collision energy of 0.105 eV and Quasi-Classical Trajectories (QCT) results depended on LEPS potential at the collision energies of 0.494 eV and 0.086 eV. Also in this study, the obtained rate constants have been compared by theoretical and experimental values in the literature and are found to be in good agreement to each other.

Keywords:

Reaction Dynamics, HF Laser, Reaction Rate Constant, Probability,

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