Modeling molecular crystals formed by spin-active metal complexes by atom-atom potentials

We apply the atom-atom potentials to molecular crystals of iron (II) complexes with bulky organic ligands. The crystals under study are formed by low-spin or high-spin molecules of Fe(phen)$_{2}$(NCS)$_{2}$ (phen = 1,10-phenanthroline), Fe(btz)$_{2}$(NCS)$_{2}$ (btz = 5,5$^{\prime }$,6,6$^{\prime}$-tetrahydro-4\textit{H},4$^{\prime}$\textit{H}-2,2$^{\prime }$-bi-1,3-thiazine), and Fe(bpz)$_{2}$(bipy) (bpz = dihydrobis(1-pyrazolil)borate, and bipy = 2,2$^{\prime}$-bipyridine). All molecular geometries are taken from the X-ray experimental data and assumed to be frozen. The unit cell dimensions and angles, positions of the centers of masses of molecules, and the orientations of molecules corresponding to the minimum energy at 1 atm and 1 GPa are calculated. The optimized crystal structures are in a good agreement with the experimental data. Sources of the residual discrepancies between the calculated and experimental structures are discussed. The intermolecular contributions to the enthalpy of the spin transitions are found to be comparable with its total experimental values. It demonstrates that the method of atom-atom potentials is very useful for modeling organometalic crystals undergoing the spin transitions

Heading Towards the Planetary Civil Society Formation

The identity of purposes and conclusions, and therefore that of the further way of the mentioned paradigm rapprochement is demonstrated in the paper on the examples of two outlook conceptions (introduction to the modern scientific and esoteric). The answers to the questions put forward by one outlook have been developed by the other one. Thus the academician N.N.Moiseyev’s maxim “to find a new moral system for the modern mankind” was properly developed in the other outlook conception (Theosophy, Agni-Yoga) which not only contradicts but also supplement with and even outstrips the things that have been discovered by the traditional science today

CONCEPTUAL BASICS OF THE RISK SYSTEM ANALYSIS IN POWER ENGINEERING

The aim of the paper is to offer the approach of forming the conceptual basics of the system analysis and prognostication of the risks of non-typical and critical situations as a component of the conception in the process of the safety control of the system “The Enterprise –Environment”