Quantum chemical calculations of $\rm{Cr_{2}O_{3}/SnO_{2}}$ using density functional theory method
K RACKESH JAWAHER R INDIRAJITH S KRISHNAN R ROBERT S JEROME DAS
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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.
K RACKESH JAWAHER1 R INDIRAJITH1 S KRISHNAN2 R ROBERT3 S JEROME DAS4
Volume 96, 2022
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