نتایج جستجو برای: atoms in molecules theory
تعداد نتایج: 17127191 فیلتر نتایج به سال:
We place the Thomas-Fermi model of the quantum theory of atoms, molecules, and solids on a firm mathematical footing. Our results include: (1) A proof of existence and uniqueness of solutions of the nonlinear Thomas-Fermi equations as well as the fact that these solutions minimize the Thomas-Fermi energy functional, (2) a proof that in a suitable large nuclear charge limit, the quantum mechanic...
we have devided the thesis in to five chapters. the first recollects facts from purely algebraic theory of jordan algebras and also basic properties of jb and jb* - algebras which are needed in the sequel. in the second chapter we extend to jb* - algebras, a classical result due to cleveland [8]. this result shows shows the weakness of jb* - norm topology on a jb* - algebera. in chapter three, ...
in this study, the role of interaction of pi electrons on the strength of simultaneous σ-hole interactions (pnicogen, chalcogen and halogen bonds) is investigated using the quantum chemical calculations. x-ben||taz∙∙∙y1,y2,y3 complexes (x = cn, f, cl, br, ch3 , oh and nh2, taz= s-triazine and y1,y2 and y3 denotes ph2f, hsf, and clf molecules) is introduced as a model. the results show that inte...
w. a. dudek, m. shahryari, representation theory of polyadic groups, algebra and representation theory, 2010. و a. borowiec, w. a. dudek, s. duplij, bi-element representations of ternary groups, comminications in algebra 34 (2006). هدف اصلی این پایان نامه، معرفی نمایش های گروه های n-تایی و بررسی ویژگی های اصلی آن ها با تمرکز روی گروه های سه تایی است.
The reaction of cadmium(II) nitrate hexahydrate with the proton-transfer compound (pipzH2)(ox) (where pipz=piperazine and oxH2=oxalic acid), in aqueous solution leads to the formation of the title polymeric compound (C2H6CdO7)n. This compound crystallizes in the triclinic system, space group Pī with two formula in the unit cell. The unit cell parameters are: a = 5.998 (4) Å, b = 6.634 (5) Å, c ...
The complex of Ce(III), [ Ce (PHENSC) (H 0) ] (C10 ) , was synthesized using the PHENSC, a hexadentate ligand,2,9-diformyl-1,lO- Phenanthroline bis (semicarbazone), and characterized by X-ray diffraction. The cerium atom has an unusual coordination number of ten involving six donor atoms of the planar ligand in the equatorial plane and four oxygen atoms from four axial water molecules. The...
Intermolecular interactions of different configurations in the HOClO3···CO and HOClO3···H2O dyad and CO···HOClO3···H2O triad systems have been studied at MP2/6-311++G(2d,2p) computational level. Molecular geometries, binding energies, cooperative energies, many-body interaction energies, and Energy Decomposition Analysis (EDA) were eval...
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...
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...
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