Yıl 2019, Cilt 2 , Sayı 2, Sayfalar 95 - 105 2019-12-16

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

Ezman KARABULUT [1] , Engin YİLMAZ [2]


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. 

Reaction Rate constants, Equilibrium Constants, Transition State Theory
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Birincil Dil en
Konular Fizik, Uygulamalı
Bölüm Makaleler
Yazarlar

Yazar: Ezman KARABULUT (Sorumlu Yazar)
Kurum: BİTLİS EREN ÜNİVERSİTESİ
Ülke: Turkey


Yazar: Engin YİLMAZ
Kurum: BITLIS EREN UNIVERSITY
Ülke: Turkey


Tarihler

Başvuru Tarihi : 6 Kasım 2019
Kabul Tarihi : 5 Aralık 2019
Yayımlanma Tarihi : 16 Aralık 2019

Bibtex @araştırma makalesi { jphcfum643621, journal = {Journal of Physical Chemistry and Functional Materials}, issn = {2651-3080}, eissn = {2651-3080}, address = {}, publisher = {Niyazi BULUT}, year = {2019}, volume = {2}, pages = {95 - 105}, doi = {}, title = {The Dissociation of Hydrogen Atom from Neutral and Ion Magnesium Hydride with the Bombardment of Free Hydrogen Atom}, key = {cite}, author = {Karabulut, Ezman and Yi̇lmaz, Engin} }
APA Karabulut, E , Yi̇lmaz, E . (2019). The Dissociation of Hydrogen Atom from Neutral and Ion Magnesium Hydride with the Bombardment of Free Hydrogen Atom . Journal of Physical Chemistry and Functional Materials , 2 (2) , 95-105 . Retrieved from https://dergipark.org.tr/tr/pub/jphcfum/issue/50562/643621
MLA Karabulut, E , Yi̇lmaz, E . "The Dissociation of Hydrogen Atom from Neutral and Ion Magnesium Hydride with the Bombardment of Free Hydrogen Atom" . Journal of Physical Chemistry and Functional Materials 2 (2019 ): 95-105 <https://dergipark.org.tr/tr/pub/jphcfum/issue/50562/643621>
Chicago Karabulut, E , Yi̇lmaz, E . "The Dissociation of Hydrogen Atom from Neutral and Ion Magnesium Hydride with the Bombardment of Free Hydrogen Atom". Journal of Physical Chemistry and Functional Materials 2 (2019 ): 95-105
RIS TY - JOUR T1 - The Dissociation of Hydrogen Atom from Neutral and Ion Magnesium Hydride with the Bombardment of Free Hydrogen Atom AU - Ezman Karabulut , Engin Yi̇lmaz Y1 - 2019 PY - 2019 N1 - DO - T2 - Journal of Physical Chemistry and Functional Materials JF - Journal JO - JOR SP - 95 EP - 105 VL - 2 IS - 2 SN - 2651-3080-2651-3080 M3 - UR - Y2 - 2019 ER -
EndNote %0 Journal of Physical Chemistry and Functional Materials The Dissociation of Hydrogen Atom from Neutral and Ion Magnesium Hydride with the Bombardment of Free Hydrogen Atom %A Ezman Karabulut , Engin Yi̇lmaz %T The Dissociation of Hydrogen Atom from Neutral and Ion Magnesium Hydride with the Bombardment of Free Hydrogen Atom %D 2019 %J Journal of Physical Chemistry and Functional Materials %P 2651-3080-2651-3080 %V 2 %N 2 %R %U
ISNAD Karabulut, Ezman , Yi̇lmaz, Engin . "The Dissociation of Hydrogen Atom from Neutral and Ion Magnesium Hydride with the Bombardment of Free Hydrogen Atom". Journal of Physical Chemistry and Functional Materials 2 / 2 (Aralık 2019): 95-105 .
AMA Karabulut E , Yi̇lmaz E . The Dissociation of Hydrogen Atom from Neutral and Ion Magnesium Hydride with the Bombardment of Free Hydrogen Atom. Journal of Physical Chemistry and Functional Materials. 2019; 2(2): 95-105.
Vancouver Karabulut E , Yi̇lmaz E . The Dissociation of Hydrogen Atom from Neutral and Ion Magnesium Hydride with the Bombardment of Free Hydrogen Atom. Journal of Physical Chemistry and Functional Materials. 2019; 2(2): 95-105.