Linear Reaction of Ca Atom with HCl Molecule in the Ground Electronic State: Hartree-Fock Method

Ezman Karabulut

Makale detayları

Linear Reaction of Ca Atom with HCl Molecule in the Ground Electronic State: Hartree-Fock Method

Yazarlar:

Ezman Karabulut

Yayıncı:

Niyazi BULUT

Ana Başlıklar:

Fizik

Dergi:

Journal of Physical Chemistry and Functional Materials 2018 Vol.1 Issue 2, pp.43-48

Belge Tipi:

Makale

Yayın Tarihi:

11/2018

Belge Dili:

İngilizce

Document ID (Org No.):

2000492837

Sıklık:

İki Yıllık

eISSN:

2651-3080

pISSN:

2651-3080

Özet:

 


The interaction of the Ca
atom with HCl molecule in the ground electronic state is a very difficult
reaction. Creating the halide of unstable HCl and then separating the H atom
can take place with highly effective external energy. Therefore, the reaction takes
place with a threshold energy of about 0.5 eV. To be able to understand this
situation in more detail, the reaction was worked on 6-311G (3df, 3pd) basis
set with Hartree-Fock Method in Gaussian09. Hartree-Fock Theory is a theory
widely used for atom, molecule and nuclear studies. In this study, only
electrons interacting with the static nucleus are related to Coulombic
Hamiltonian. In this reaction, which is a long time reaction, H atom
decomposition were examined by means of infrared oscillations, dipole moment
(representing electronic charge distributions) and oscillation frequencies
(acting infrared oscillations-only stretching modes). 


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Makale detayları

Linear Reaction of Ca Atom with HCl Molecule in the Ground Electronic State: Hartree-Fock Method

Yazarlar: Ezman Karabulut

Yayıncı: Niyazi BULUT

Ana Başlıklar: Fizik

Dergi: Journal of Physical Chemistry and Functional Materials 2018 Vol.1 Issue 2, pp.43-48

Belge Tipi: Makale

Yayın Tarihi: 11/2018

Belge Dili: İngilizce

Document ID (Org No.): 2000492837

Sıklık: İki Yıllık

eISSN: 2651-3080

pISSN: 2651-3080

Sayı

Yazarlar:

Ezman Karabulut

Yayıncı:

Niyazi BULUT

Ana Başlıklar:

Fizik

Dergi:

Journal of Physical Chemistry and Functional Materials 2018 Vol.1 Issue 2, pp.43-48

Belge Tipi:

Makale

Yayın Tarihi:

11/2018

Belge Dili:

İngilizce

Document ID (Org No.):

2000492837

Sıklık:

İki Yıllık

eISSN:

2651-3080

pISSN:

2651-3080