Methyl orange-doped thiourea barium chloride crystals: Natural bond orbital analysis of the fock matrix for laser applications.

Authors

  • S. Panimalar , P. Kumaresan
  • S. Nithiyanantham*
  • K. Selva Sambath Kumar
  • R. Mohan

Keywords:

HOMO and LUMO, methyl orange, nonlinear optical studies, thermodynamic parameters, thiourea barium chloride crystal.

Abstract

Pure thiourea barium chloride (TBC) crystals were synthesised using a slow cooling rate (0.05°C/day) and gradual evaporation from an aqueous solution. The growth process occurred over more than 19 days at a temperature of 39°C. Natural bond orbital (NBO) analysis has proven beneficial for studying charge transfer and conjugative interactions in molecular systems...

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Author Biographies

  • S. Panimalar , P. Kumaresan

    PG & Research Department of Physics, Thiru A. Govindasamy Government Arts College, Tindivanam - 604 307, Tamil Nadu, India

  • S. Nithiyanantham*

    PG & Research Department of Physics, Thiru Vi. Ka. Govt. Arts College, Thiruvarur, Tamilnadu - 610 003, India

  • K. Selva Sambath Kumar

    PG & Research Department of Physics, Arignar Anna Government Arts College, Villupuram - 605 603, Tamil Nadu, India

  • R. Mohan

    Department of Chemistry, Presidency University, Bangalore -560 064, India

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Published

2023-12-20

Issue

No. 4C (2023): DECEMBER 2023 - VOLUME 65 NUMBER 4

Section

PHYSICAL SCIENCES