Density functional theory study on antiferromagnetic interactions in a silver (I) complex of nitronyl nitroxide

A one-dimensional (1D) silver (I) complex of nitronyl nitroxide with fairly strong antiferromagnetic interaction, in which the metal ions are diamagnetic, is investigated by means of the ab initio crystal orbital method based on the density functional theory. The calculated values of the magnetic coupling constant (J) are close to the experimental measured J value in the periodic system. The magneto-structural correlation reveals that the existence of an antiferromagnetic coupling pathway along nitronyl nitroxide units via silver (I) ion in this system. The spin population distribution also shows the existence of spin delocalization along the ONCNO–Ag–ONCNO, which affords a rational interpretation for the antiferromagnetic interaction mechanism.     

The categoricity of the group of all computable automorphisms of the rational numbers

We prove that there is a first-order sentence ϕ such that the group of all computable automorphisms of the ordering of the rational numbers is its only model among the groups that are embeddable in the group of all computable permutations. Supported by a Scheme 2 grant from the London Mathematical Society. __________ Translated from Algebra i Logika, Vol. 46, No. 5, pp. 649–662, September–October, 2007.     

超立方体的Laplace矩阵的谱

本文解决了超立方体的Laplace矩阵的谱问题．n维超立方体Q。的Laplace矩阵L（Q）的谱specL（Qn）。[0 2 4…2n Cn^0 Cn^1 Cn^2 … Cn^n],．其中2t（t=0，1，2，…，n）为L（Qn）的n＋1个不同的特征值，二项式系数Cn为特征值2t的重数．     

Some applications of thermal field theory to quark-gluon plasma

We briefly introduce the thermal field theory within imaginary time formalism, the hard thermal loop perturbation theory and some of its applications to the physics of the quark-gluon plasma, possibly created in relativistic heavy-ion collisions     

Systematic formulations for electronegativity and hardness and their atomic scales within density functional softness theory

A unified Mulliken valence with Parr ground‐state electronegativity picture is presented. It provides a useful analytical tool on which the absolute hardness as well ionization potential and electron affinity functionals are based. For all these chemical reactivity indices, systematic approximate density functionals are formulated within density functional softness theory and are applied to atomic systems. For the absolute hardness, a special relationship with the new electronegativity ansatz and a particular atomic trend paralleling the absolute electron affinity are established that should complement and augment the earlier finite‐difference energetic approach. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006     

The Nature of Electronic Charge

Advances in gauge theories and unified theories have not thrown light on the meaning of electron. The problem of the origin of electronic charge is made precise, new insights gained from Weyl space are summarized, and the origin of charge in terms of fractional spin is suggested. A new perspective on the abelian Chern-Simons theory is presented to explain charge.     

Electronic structure and vibrational spectra of cis-diammine(orotato)platinum(II), a potential cisplatin analogue: DFT and experimental study

Orotic acid (vitamin B₁₃) is a key intermediate in biosynthesis of the pyrimidine nucleotides in living organisms, moreover, it may serve as the biological carrier for some metal ions. cis-Diammine(orotato)platinum(II), cis-[Pt(C₅H₂N₂O₄)(NH₃)₂] can be considered as a new potential cisplatin analogue. The FT-Raman and FT-IR spectra of the title complex are reported, for the first time. The molecular structure, vibrational frequencies, and the theoretical infrared and Raman intensities have been calculated by the density functional mPW1PW91 method. The detailed vibrational assignment has been made on the basis of the calculated potential energy distribution. The theoretically predicted IR and Raman spectra show very good agreement with experiment. Natural bond orbital (NBO) analyses were performed for cisplatin, carboplatin and the title complex. The results provided new data on the nature of platinum–ligand bonding in these compounds. Strong intramolecular hydrogen bond between the orotate ligand and the coordinated ammonia group stabilizes the structure of the platinum(II) complex. Thus, it is suggested that the orotate ligand in the title complex is more inert to the substitution reactions than the chloride ligands in cisplatin.     

An algebraic index theorem for orbifolds

Using the concept of a twisted trace density on a cyclic groupoid, a trace is constructed on a formal deformation quantization of a symplectic orbifold. An algebraic index theorem for orbifolds follows as a consequence of a local Riemann-Roch theorem for such densities. In the case of a reduced orbifold, this proves a conjecture by Fedosov, Schulze, and Tarkhanov. Finally, it is shown how the Kawasaki index theorem for elliptic operators on orbifolds follows from this algebraic index theorem.     

Magnetized cosmological models in bimetric theory of gravitation

Bianchi type-III magnetized cosmological model when the field of gravitation is governed by either a perfect fluid or cosmic string is investigated in Rosen’s [1] bimetric theory of gravitation. To complete determinate solution, the condition, viz., A=(BC) ⁿ , where n is a constant, between the metric potentials is used. We have assumed different equations of state for cosmic string [2] for the complete solution of the model. Some physical and geometrical properties of the exhibited model are discussed and studied.