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

Year 2018, Volume: 1 Issue: 2, 43 - 48, 30.11.2018

Ezman Karabulut

Abstract

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). 

Keywords

Infrared, Long term interaction, , Hartree-Fock

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