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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
Research Article Volume 90 Issue 3 March 2018 Article ID 0038
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https://www.ias.ac.in/article/fulltext/pram/090/03/0038 -
Keywords
$\rm{Cr_{2}O_{3}/SnO_{2}}$ ;density functional theory study ;nonlinear optics ;molecular electrostatic potential -
Abstract
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.
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Author Affiliations
K RACKESH JAWAHER1 R INDIRAJITH1 S KRISHNAN2 R ROBERT3 S JEROME DAS4
- Department of Physics, B.S. Abdhr Rahman Crescent University, Chennai 600 048, India
- Department of Physics, Ramakrishna Mission Vivekananda College (Autonomous), Mylapore, Chennai 600 004, India
- Department of Physics, Government Arts College for Men, Krishnagiri 635 001, India
- Department of Physics, Loyola College, Chennai 600 034, India
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Dates
- Published
- 1 March 2018
- Manuscript received
- 7 April 2017
- Manuscript revised
- 4 October 2017
- Accepted
- 10 October 2017
- Early published
- Unedited version published online
- Final version published online
- 15 February 2018
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Pramana – Journal of Physics
Volume 96, 2022
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