• Comparative study of density functional theory and conventionalab initio methods: Electronic structure of Si2C cluster

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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/110/02/0127-0132

    • Keywords

       

      Density functional theory; ab initio calculations; Si2C cluster

    • Abstract

       

      Theoretical calculations have been performed on Si2C using density functional theories (DFT) and conventionalab initio method employing 6-311G* basis set. Present calculations indicate that some of the DFT methods (B3LYP, B3P86, BHandH, BHandHLYP) employed in this study cannot predict the observed bent structure in the case of Si2C cluster whereas, MP2, SVWN5 and B3PW91 calculations predict the bent structure, as observed by experiment.

    • Author Affiliations

       

      V Subramanian1 K Venkatesh1 D Sivanesan1 T Ramasami1

      1. Chemical Laboratory, Central Leather Research Institute, Adyar, Madras - 600 020, India
    • Dates

       
  • Journal of Chemical Sciences | News

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