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

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).