• Interatomic and intraatomic analysis of the density matrix: applications to chlorobenzenes

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      https://www.ias.ac.in/article/fulltext/jcsc/100/04/0315-0321

    • Keywords

       

      Löwdin orthogonalization; bond order orbitals; natural hybrid orbitals and natural bond orbitals; similarity transformation

    • Abstract

       

      Bond orders and valence indices have been evaluated employing Mayer’s definitions with orthogonalized atomic orbitals (OAO) obtained from Löwdin orthogonalization over an STO-3G basis set in anab initio formalism. It has been observed that the eigenvalues of the submatrices associated with bond order orbitals. natural hybrid orbitals and natural bond orbitals also reproduce the same values of the bond orders and the valence indices which in turn are quite close to the classical values. Bond orders obtained by a similarity transformation of theab initio density matrix differ appreciably in numerical magnitude.

    • Author Affiliations

       

      L S Yadav1 J S Yadav1 2 D K Rai1

      1. Laser and Spectroscopy Laboratory, Department of Physics, Banaras Hindu University, Varanasi - 221 005, India
      2. Department of Chemistry, New Jersey Institute of Technology, Newark, N.J. - 07102, USA
    • Dates

       
  • Journal of Chemical Sciences | News

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