in recent years there has been considerable interest in the structures, energies and thermodynamics of(gan)4 clusters and it is the subject of many experimental and theoretical studies because of theirfundamental importance in chemical and physical process. all calculation of this study is carried outby gaussian 98. geometry optimization for (gan)4 nanocluster are be fulfilled at b3lyp, b1lypan...

Dosulepin and doxepin are tricyclic antidepressants. The molecular geometries, harmonic vibrational frequencies, quantum chemical parameters and thermodynamic properties of dosulepin and doxepin were calculated by Generalized Gradient Approximation methods developed by Perdew and Wang (GGA-PW91) and Becke-Lee-Yang-Parr (GGA-BLYP) in the gas phase and solution media. The local reactivity of thes...

An ab initio study has been performed for the electronic, spectroscopic, and chemical properties of the most stable configuration of the (CdO)n nanoclusters by employing B3LYP-DFT/LanL2DZ method. Different isomers were optimized to obtain structural stability and numerous chemical parameters such as dipole moment, ionization potential, etc. We report here the vibrational frequencies of the most...

The fundamental frequencies and mode shapes of steel and carbon fiber–reinforced plastic (CFRP) cylindrical shells with steel inserts were investigated using finite element analysis and modal testing. The free-free boundary condition was tested with modal testing using the roving hammer method and verified by finite element analysis using ABAQUS. The results show good agreement between the test...

the interaction of dopamine and cysteine for formation of 5-s-cysteinyldopamine are investigated at thehartree-fock level theory. the structural and vibrational properties of 5-s-cysteinyldopamine are studiedat level of hf/6-31g*.interaction energy ( ae) is calculated -771.6923 kcal/mol rotational energy andthermodynamic parameters around two bond have been determined using hf/3-21g. changes of...

dosulepin and doxepin are tricyclic antidepressants. the molecular geometries, harmonic vibrational frequencies, quantum chemical parameters and thermodynamic properties of dosulepin and doxepin were calculated by generalized gradient approximation methods developed by perdew and wang (gga-pw91) and becke-lee-yang-parr (gga-blyp) in the gas phase and solution media. the local reactivity of thes...

It seems that the general applicability of the quantum theory of atoms in molecules (QTAIM) oncharacterizing the bonded interactions is still questionable even afier 30 years since its formulation. Fordemonstrating the generality of bonding schemes in QTA IM, ea( isomers were chosen as the modelsystems and the results from molecular charge density analysis and vibrational normal modes werecompa...

According to the interlacing rule, if A and Bτ are two molecules which differ by a single isotopic substitution at atomic site τ, vibrational frequencies of a molecule A are interlaced with the vibrational frequencies of molecule Bτ. This rule is valid within the harmonic approximation, and in the case of planar molecules one has two interlacing rules, one for in-plane and another for out-of-pl...