نتایج جستجو برای: Quantum Theory of Atoms In Molecules (QTAIM)

تعداد نتایج: 24511444  

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه یاسوج - دانشکده علوم 1391

in this investigation the effect of external field on the electron density of nanostructures of cds, cdse, cdte, gaas and polymeric structure of three, four, five and six units of cds as a kind of nanosolar cells has been studied theoretically. as modeling this system in nanodimension, molecular structures has used. specific properties of molecular structures permit us to consider different sym...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه سیستان و بلوچستان 1390

abstract the influence of cation?? and anion?? interactions on the strength and nature of n…h hydrogen bond has been investigated by quantum chemical calculations in s-triazine…3hf complex. ab initio calculations were performed at mp2/6-311++g(d,p) level of theory. the natural bond orbital (nbo) analysis and the bader’s quantum theory of atoms in molecules (aim) were also used to elucidate t...

Journal: :physical chemistry and electrochemistry 0

in the present work, an extensive theoretical calculation study on histidine-histidine dipeptide in gas phase is done by using dft method with gaussian 98 program. through investigations on the molecular geometries of this molecule it is found that there is six rings in the molecules not two rings. the presence of four intramolecular hydrogen bonds is responsible for the formation of additional...

In the present work, an extensive theoretical calculation study on Histidine-Histidine dipeptide in gas phase is done by using DFT method with Gaussian 98 program. Through investigations on the molecular geometries of this molecule it is found that there is six rings in the molecules not two rings. The presence of four intramolecular hydrogen bonds is responsible for the formation of additional...

Amir Hossein Hakimiounb Reza Ghiasi,

Equilibrium geometry, electronic structures, and vibrational modes of CoB8- were investigated in the PBEPBE/6-311+G(d,p) level of theory. The nucleus independent chemical shift (NICS) analysis and magnetizability values were used for studying of aromaticity in CoB8-. The effects of different solvents on the structure and frontier orbital energies were calculated using the polarizable continuum ...

Journal: :iranian chemical communication 0
reza ghiasi 1department of chemistry, faculty of science, east tehran branch, islamic azad university, qiam dasht, tehran, iran amir hossein hakimiounb young researchers and elites club, north tehran branch, islamic azad university, tehran, iran

equilibrium geometry, electronic structures, and vibrational modes of cob8- were investigated in the pbepbe/6-311+g(d,p) level of theory. the nucleus independent chemical shift (nics) analysis and magnetizability values were used for studying of aromaticity in cob8-. the effects of different solvents on the structure and frontier orbital energies were calculated using the polarizable continuum ...

Journal: Journal of Nanoanalysis 2019
Elham Ardestani Javad Motameni Tabatabai Reza Ghiasi,

h6-benzne, h6-garphyne) was studied with MPW1PW91 quantum chemical computations. Quantumtheory of atoms in molecules (QTAIM) was applied to elucidate these complexes Cr-CO bonds. Theellipticity (e) and h values of the Cr-CO bonds were calculated. The amount of pp-dp back-donation ofCr-CO bonds were illustrated by calculation of the magnitude of the quadrupole polarization of c...

Gholarn Hossein Shafiee Hadi Shafice Jamshid Najafpour Seyed Abdolreza Sadjadi

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...

Abdolreza Sadjadi Cina Foroutan Nejad Gholam Hossein Shafiee

Topological analysis has been performed on the total electron density of the two forms of Ozonemolecule,C2V and D3H ,to investigate the nature of chemical bonds ,molecular structure , atomiccharges and electrical properties. While these concepts have been completely discussed usingclassical models the emphasize in this work is based on Quantum Theory of Atoms in Molecules(QTAIM). Because the D3...

Journal: :journal of physical & theoretical chemistry 2009
gholarn hossein shafiee seyed abdolreza sadjadi jamshid najafpour hadi shafice

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...

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