Our calculations also find that this C_2v isomer has a cyclopropane-like structure(bridging C_15─C_30 bond length is 0.1556 nm, the bond-order is equal to 0.8663). The calculated result of electronic spectrum of the C_2v geomety is in good accordance with experimental result.

From the calculated results (including total energy, HOMO-LUMO gap and the spectral character), the most stable isomer of C60O should be the C2v geometry. Our calculations also showed that this C2v isomer has an epoxide-like structure (bridging C15 -C30 = 0. 1518 nm, bond-order= 0. 8744). The calculated results of electronic spectrum of the C2v geometry are in good accordance with experimental results.

An additive generative function method previously proposed has been used to derive analytic expressions for the charge and bond-order distributions in polymethine chains for binuclear polymethine compounds.

The question of the existence of states with spin-density waves and bond-order waves in a linear polyene has been investigated.

Derivative of the bond-order matrix for a perturbation-parameter-dependent basis in calculations of the physical properties of m

Interpolation between two successive approximations for the bond-order matrix is used in a method of deducing corrections to the matrix; a matrix equation for the corrections is derived and solved.

These potentials are based on the Tersoff bond-order formalism, and allow accurate treatement of covalent bonding reactions in the framework of a classical potential.

The stabilization energy, charge density, and bond order of trinuclear transition-metal dinitrogen complexes, in which the nitrogen molecule is coordinated to the metal in different forms, are calculated and discussed. It has been found that the pattern of fluctuation of charge density on the nitrogen atoms in trinuclear dinitrogen complexes are similar to those in mononuclear and binuclear dinitrogen complexes, but fluctuation pattern of stabilization energy of trinuclear dinitrogen complexes are different...

The stabilization energy, charge density, and bond order of trinuclear transition-metal dinitrogen complexes, in which the nitrogen molecule is coordinated to the metal in different forms, are calculated and discussed. It has been found that the pattern of fluctuation of charge density on the nitrogen atoms in trinuclear dinitrogen complexes are similar to those in mononuclear and binuclear dinitrogen complexes, but fluctuation pattern of stabilization energy of trinuclear dinitrogen complexes are different from those of mononuclear and binuclear dinitrogen complexes. From the calculated results, it is speculated that the coodinating activation of nitrogen by nitrogenase may be the concerted action of multinuclear cluster involving both end-on and side-on coordination.

In this paper the stabilization energy, charge density on the nitrogen atoms, and bond order between the two nitrogen atoms, of trinuclear transition-metal dinitrogen complexes, in which N_2 had been coordinated to the metals in different forms, are calculated and discussed by using the methods of HMO and graph theory. It is found that the varying tendencies of charge density on the N atoms in trinuclear dinitrogen complexes are similar to those in mononuclcar and binuclear dinitrogen complexes. But the varying...

In this paper the stabilization energy, charge density on the nitrogen atoms, and bond order between the two nitrogen atoms, of trinuclear transition-metal dinitrogen complexes, in which N_2 had been coordinated to the metals in different forms, are calculated and discussed by using the methods of HMO and graph theory. It is found that the varying tendencies of charge density on the N atoms in trinuclear dinitrogen complexes are similar to those in mononuclcar and binuclear dinitrogen complexes. But the varying tendencies of stabilization energy of trinuclear dinitrogen complexes are different from those of mononuclear and binuclear dinitrogen complexes. From the calculated results, it is deduced that coordinating activation of N_2 by nitrogenase may be the concerted effects of multinuclear cluster involving both end-on and side-on coordination.

The empirical bond energy bond order (BEBO) approach has been extended in order to make predications of the energies of activation of reactions for H2 and O2 on transition d-metals. Thus, for the Rideal-Eley mechanism of the surface reaction the 24 d-metals with different catalytic properties are predicated to be approximately classified into four groups A, B, C and D. In accordance with Langmuir-Hinshelwood mechanism, the surface reaction for each of the 24 d-metals has higher energy of activation or reaction...

The empirical bond energy bond order (BEBO) approach has been extended in order to make predications of the energies of activation of reactions for H2 and O2 on transition d-metals. Thus, for the Rideal-Eley mechanism of the surface reaction the 24 d-metals with different catalytic properties are predicated to be approximately classified into four groups A, B, C and D. In accordance with Langmuir-Hinshelwood mechanism, the surface reaction for each of the 24 d-metals has higher energy of activation or reaction potential energy than these from the Rideal-Eley mechanism reasoning.