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DFT Study of properties of HCl Trimer

  • Unique Paper ID: 171041
  • Volume: 11
  • Issue: 7
  • PageNo: 1951-1957
  • Abstract:
  • DFT reveals structural and vibrational properties of HCl trimer by using basis set 6-311++g** with various functionals. For PBEPBE functional, bond length (H-Cl=1.312 A0) increases with intermediate frequency value 2.668.10 cm-1 as compared to other functionals. Also the intermolecular stretching modes are higher for WB97XD. The variation is observed in density of states (DOS) for occupied and unoccupied orbitals for different functionals. The negative electron affinity (EA) for WB97XD (-11.7207 eV) is observed due to high LUMO energy. For all functionals, values of global hardness interpret expected results and approximately equal.
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  • ISSN: 2349-6002
  • Volume: 11
  • Issue: 7
  • PageNo: 1951-1957

DFT Study of properties of HCl Trimer

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