@article{article_486310, title={Linear Reaction of Ca Atom with HCl Molecule in the Ground Electronic State: Hartree-Fock Method}, journal={Journal of Physical Chemistry and Functional Materials}, volume={1}, pages={43–48}, year={2018}, author={Karabulut, Ezman}, keywords={Infrared,Long term interaction, Hartree-Fock}, abstract={<p class="MsoNormal" style="text-align:justify;"> <span lang="en-us" style="font-size:12pt;line-height:107%;font-family:’Times New Roman’, serif;" xml:lang="en-us">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).  </span> </p> <p> </p>}, number={2}, publisher={Niyazi BULUT}