• L S Yadav

      Articles written in Journal of Chemical Sciences

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

      L S Yadav J S Yadav D K Rai

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      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.

    • Ab initio evaluation of oxidation numbers in some substituted benzenes

      O P Singh A P Singh Ajai Kumar L S Yadav J S Yadav

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      Giambiagi’s definition of oxidation number of an atom in a molecule has been applied successfully in theab initio SCF theory to calculate oxidation numbers using STO-3G and 4–31G basis sets for some substituted benzenes involving -F, -OH, -CH3 and -NH2 as substituents. The present study suggests that the oxidation numbers also seem to be indicative of their orientational behaviour like the net atomic charges.

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