• K RACKESH JAWAHER

Articles written in Pramana – Journal of Physics

• Quantum chemical calculations of $\rm{Cr_{2}O_{3}/SnO_{2}}$ using density functional theory method

Quantum chemical calculations have been employed to study the molecular effects produced by $\rm{Cr_{2}O_{3}/SnO_{2}}$ optimised structure. The theoretical parameters of the transparent conducting metal oxides were calculated using DFT/B3LYP/LANL2DZ method. The optimised bond parameters such as bond lengths, bond angles and dihedral angles were calculated using the same theory. The non-linear optical property of the title compound was calculated using first-order hyperpolarisability calculation. The calculated HOMO–LUMO analysis explains the charge transfer interaction between the molecule. In addition, MEP and Mulliken atomic charges werealso calculated and analysed.

• # Pramana – Journal of Physics

Volume 96, 2022
All articles
Continuous Article Publishing mode

• # Editorial Note on Continuous Article Publication

Posted on July 25, 2019