The molecule-like structure of the C isotopes (A=12, 14, 16) is investigated using a microscopic α+α+α+n+n+· · · model. The valence neutrons are classified based on the molecular-orbit (MO) model, and both π-orbit and σ-orbit are introduced around three α-clusters. The valence neutrons which occupy the π-orbit increase the binding energy and stabilize the linear-chain of 3α against the breathin...

Formulas governing fixed orbital hardnesses and their relation to the hardness kernel are derived. It is shown how the orbital hardness matrix and its inverse matrix, the orbital softness matrix, may thus be directly calculated, and then the total chemical hardness, softness, and electronegativity of a molecular species. These quantities are calculated for the molecule HCN, using Dirac exchange...

The vibrational frequencies of N-benzoyl glycine in the ground state have been calculated using density functional method (B3LYP) by using 6-311++G(d,p) basis set. Theoretical vibrational spectra have been interpreted by means of potential energy distribution (PEDs) using MOLVIB program. The equilibrium geometry and the thermodynamic functions of the title compound have been performed at HF/6-3...

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AIMS Primary localised orbital amyloidosis is a rare disease. The purpose of this study was to describe two cases of primary orbital amyloidosis and emphasise the value of molecular analysis of immunoglobulin gene rearrangement in identifying a monoclonal population of cells responsible for the amyloid production. METHODS Charts and biopsy specimens of each case were reviewed. Conventional li...

Frontier molecular orbital (FMO) theory coupled with density functional calculations has been applied to investigate the chemical 2 2 22 reactivity of three key bioinorganic Cu –O complexes, the mononuclear end-on hydroperoxo-Cu(II), the side-on bridged m–h :h –O n 2 2 Cu(II) dimer and the bis-m-oxo Cu(III) dimer. Two acceptor orbitals (s* and p*) of each complex and two types of donating subst...

rehabilitation of facial defects is a complex task, requiring an individualized design of the technique for each patient. the disfigurement associated with the loss of an eye may result in significant physical and emotional problems. various treatment modalities are available, one of which is the use of implants. although implant-supported orbital prosthesis has a superior outcome, it may not b...