Arijit Bag

Ground State Electronic Energy and Ionization Energy of Atoms: Basis Free Density Functional Calculation

Arijit Bag · Asian Journal of Chemical Sciences · 2017

A new energy functional is proposed for basis free Density Functional Theory (DFT) calculation. Electronic density is calculated using atomic radii considering the atom as spherical. Ground- state electronic energies and ionization energies of atoms with Z = 1 − 120 are presented...

Open access Research Article 10.9734/AJOCS/2017/34565

Optical Absorbance and Band Structure of Molecular Hydrogen in Different Phases

Arijit Bag · Asian Journal of Chemical Sciences · 2017

In this article, optical absorbtion and band structure of solid molecular hydrogen at five different phases are reported. Transition pressure for the non-metallic phase to the metallic phase is found at 284 GPA. Phase-IV and phase-V of solid molecular hydrogen are observed as met...

Open access Research Article 10.9734/AJOCS/2017/35484