(1) Laser and Spectroscopy Laboratory, Department of Physics, Banaras Hindu University, 221 005 Varanasi, India;(2) Present address: Department of Chemistry, New Jersey Institute of Technology, 07102 Newark, N.J., USA
Abstract:
Bond orders and valence indices have been evaluated employing Mayer’s definitions with orthogonalized atomic orbitals (OAO)
obtained from L?wdin 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.