The Dissociation of Hydrogen Atom from Neutral and Ion Magnesium Hydride with the Bombardment of Free Hydrogen Atom

Yıl 2019, Cilt: 2 Sayı: 2, 95 - 105, 16.12.2019

Ezman Karabulut Engin Yilmaz

Öz

In
industrial applications, it is essential to provide appropriate experimental
conditions to maximize the product. In order to achieve this goal, taking into
consideration the appropriate physical conditions such as temperature, pressure,
electro-magnetic field and evaluating the system as both classical and quantum
mechanical provide many advantages. Especially temperature factor is an
indispensable parameter for a chemical reaction. Some of these studies are H+
HMg à
H₂ + Mg (neutral magnesium) and H+ HMg⁺ à
H₂ + Mg⁺ (ion magnesium) reactions, examined both quantum
mechanically and classically. In order to evaluate this work theoretically with
more realistic results, testing the base set function with experimental results
comes first of all. In this study, it is seen that the aug-cc-pVQZ base
functions in the Density Function Theory is more realistic for both systems.  The most important factor in the process of
separating of the H atom from the Mg atom is the desire of the electron in the
HOMO orbital of the separated H atom to interact with the free electron in the
Mg atom. Ion magnesium reaction showed to the same state. In the ion reaction,
the free Mg⁺ atom in the product medium has an excited electronic
state. This is the result of an ionized magnesium hydride. This requires that
the system concerned is an endothermic system. The systems are examined by
product state enthalpies (equilibrium constant) and transition state enthalpies
(reaction rate constants with transition state theory); after about 600 K
temperature, the formation of H₂ molecule is was not affected also
in both systems. At the same time, the only one of these two reactions is
proved by the time dependent quantum method. 

Anahtar Kelimeler

Reaction Rate constants, Equilibrium Constants, Transition State Theory

Kaynakça

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