Abstract Robin Hendry has presented an account of two equally valid ways understanding the nature chemical bonding, consisting what terms structural and energetic views respectively. In response, Weisberg issued a “challenge to view”, thus implying that view is more correct conceptions. doing so identifies delocalization electrons as one robust feature underlies increasingly accurate quantum me...

Phosphorus pentafluoride plays an important role in phosphorus chemistry for both stereochemical and theoretic31 reasons. Several semi-empiricnl moleculnr orbital calculations have been carried out on PF, [l-5] in an effort to elucidate its electronic structure. However, reference to table 1 indicates a generally unsatisfactory agreement between these calculations regarding both the sequencing ...

The article illustrates the advantages of partitioning the total electron density rho(rb), its Laplacian (inverted Delta)2 rho(rb), and the energy density H(rb) in terms of orbital components. By calculating the contributions of the mathematically constructed molecular orbitals to the measurable electron density, it is possible to quantify the bonding or antibonding character of each MO. This s...

we have performed a density functional theory investigation on the structural and electronic properties of pristine and nitrogen-doped tio2 anatase nanoparticles as the adsorbents for removal and degradation of hydrazine molecules in the environment. we have presented the most stable adsorption configurations and examined the interaction of hydrazine molecule with these doped and undoped nanopa...

Approximate ab initio molecular orbital methods are used to examine the structural and electronic properties of oxymorphone. The most stable conformation of the molecule is found to include an intramolecular hydrogen bond between the C-14 hydroxyl group and the nitrogen atom in agreement with available experimental data. The total molecular electron density is transformed to a set of localized ...

The four most stable C(s) conformers of glycine have been investigated using a variety of quantum-mechanical methods based on Hartree-Fock theory, density-functional theory (B3LYP and statistical average of orbital potential), and electron propagation (OVGF) treatments. Information obtained from these models were analyzed in coordinate and momentum spaces using dual space analysis to provide in...

The electronic structures of the amino acids containing first row atoms have been determined for the zwitterionic form using an approximate self-consistent field method, partial retention of diatomic differential overlap. Various energetic quantities including certain proton affinities are present as are eigenvalues for the highest occupied and lowest unoccupied molecular orbitals. It is found ...

In this work, a potential semiorganic nonlinear optical candidate NH4B[D-(+)-(C4H4O5)]2·H2O (NBC) has been studied using Density Functional Theory. The origin of the second harmonic generation (SHG) effect of NBC crystals for the NH4B[D-(+)-(C4H4O5)]2·H2O molecular complex is explained by employing a combination of the density of states, SHG density and molecular orbital analysis. It reveals a ...