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.

利用本研究中的高斯型轨道，在原子和极少双原子分子系统的三种信息理论量之间，即香农信息熵，费舍尔信息和奥涅塞斯库信息能量之间建立了比较关系。位置和动量空间都用于整个研究。通过密度泛函理论（DFT）框架研究了所有系统。为了避免傅立叶变换（FT）的数值复杂性，此处实施了高斯型轨道的解析FT。在本研究中，考虑到位置和动量密度的计算，已经在FORTRAN 90中开发了一种算法。为了降低计算成本，使用了球极坐标。