Employing ab initio generalized valence bond and configuration interaction theoretical methods, we calculated C-H bond energies for H3COH, H3CONa, H3COK, and H3COleading to bond energies (at 0 K) of 90.7 (the experimental value is 9 1.8 f 1.2), 80.6, 79.0, and 74.2 kcal/mol, respectively. This dramatic decrease in the adjacent bond strength due to an oxy substituent helps explain the oxy anioni...

The equations for the magnon pairing theory of high-temperature copper-oxide-based superconductors are solved and used to calculate several properties, leading to results for specific heat and critical magnetic fields consistent with experimental results. In addition, the theory suggests an explanation of why there are two sets of transition temperatures (T, 90 K and Tc 55 K) for the YBa2Cu306+...

Photoinitiated reactions of H atoms with C 0 2 in C02-HBr complexes have been examined by using ab initio generalized valence bond-configuration interaction calculations. Recent experiments have shown that C02-HBr complexes yield OH -40 times more efficiently than C02-HCI complexes for similar values of hu-&(HX). We find that the calculated equilibrium geometry for the T-shaped C02-HBr complex ...

In this research work at The first compounds [C60- 2-(naftalin-1-ilmetil)-4,5-dihidro-1H-imidazol-C65-2X]+ (X=F,Cl,Br) were optimized. Then the calculation of natural bond orbitals was performed with the NBO technique. All calculations using Hartree- fock  the 6-31G * basis set using Gaussian 98 software and in gas phase has been done. The results showed that the energy levels of mol...

The bond-valence model is a reliable way to validate assumed oxidation states based on structural data. It has successfully been employed for analyzing metal-binding sites in macromolecule structures. However, inconsistent results for heme-based structures suggest that some widely used bond-valence R0 parameters may need to be adjusted in certain cases. Given the large number of experimental cr...

A novel procedure for deriving multicenter bond indices on the basis of irreducible spinless charge density matrices that are naturally introduced as in the Ursell–Mayer theory is presented. Unlike earlier schemes using central moments of the charge operator, the procedure presented here leads to a proper definition of multicenter bond indices for an arbitrary number of atoms. Formal relationsh...

We present ab initio calculations (generalized valence bond plus configuration interaction, using relativistic effective core potentials) on the monopositive diatomic metal hydride ions of the third transition-metal series ( H M + through HgH+ plus BaH+ and LaH+). We analyze the trends in bond energies, equilibrium geometries, bond character, and excitation energies in terms of ( 1 ) the atomic...

The Centre for the Study of Human Learn is interested in encouraging self-organisation in learning by helping people to investigate, expand and rebuild models for construing which will enable them to be more successful learners and users of experience. This paper describes how conversational methods are used which are content free, and which lend themselves superbly well to the realtime data pr...