Abstract
By using Gaussian type orbitals in the present study, a comparative relationship is brought about between three kinds of information theoretic quantity, namely, Shannon information entropy, Fisher information and Onicescu information energy for atomic and few diatomic molecular systems. Both position and momentum space is used for the entire investigation. All systems are investigated through Density Functional Theory (DFT) framework. To avoid the numerical complexity of Fourier transformation (FT), analytical FT of Gaussian type orbitals are implemented here. In the present study an algorithm has been developed in FORTRAN 90 taking into consideration the calculation of position and momentum densities. For reducing computational cost, Spherical polar coordinates are used.
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