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Pramana

, 90:38 | Cite as

Quantum chemical calculations of \(\hbox {Cr}_{2}\hbox {O}_{3}/\hbox {SnO}_{2}\) using density functional theory method

  • K Rackesh Jawaher
  • R Indirajith
  • S Krishnan
  • R Robert
  • S Jerome Das
Article
  • 34 Downloads

Abstract

Quantum chemical calculations have been employed to study the molecular effects produced by \(\hbox {Cr}_{2}\hbox {O}_{3}/\hbox {SnO}_{2}\) 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 were also calculated and analysed.

Keywords

\(\hbox {Cr}_{2}\hbox {O}_{3}/\hbox {SnO}_{2}\) density functional theory study nonlinear optics molecular electrostatic potential 

PACS Nos

81.05.Hd 81.07.Bc 81.07.Nb 

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Copyright information

© Indian Academy of Sciences 2018

Authors and Affiliations

  • K Rackesh Jawaher
    • 1
  • R Indirajith
    • 1
  • S Krishnan
    • 2
  • R Robert
    • 3
  • S Jerome Das
    • 4
  1. 1.Department of PhysicsB.S. Abdhr Rahman Crescent UniversityChennaiIndia
  2. 2.Department of PhysicsRamakrishna Mission Vivekananda College (Autonomous)ChennaiIndia
  3. 3.Department of PhysicsGovernment Arts College for MenKrishnagiriIndia
  4. 4.Department of PhysicsLoyola CollegeChennaiIndia

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