Vibration Dynamics of H+F2 Reactive Scattering

Year 2018, , 159 - 167, 29.06.2018

Ezman Karabulut

https://doi.org/10.17798/bitlisfen.415615

Abstract

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

Vibration Dynamics of H+F2 Reactive Scattering

Abstract

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.  

Keywords

Reaksiyon Dinamiği, HF Lazerler, Reaksiyon Hız Sabiti, İhtimaliyet

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