Method of calculation of electron states in large molecules using one-center functions of fragments

A method of calculation of electron states in large molecules is proposed on the basis of the linear combinations of one-center functions of fragments with their interactions subsequently taken into account. It is shown that the computing procedure can be implemented similarly to the conventional one using LCAO.     

Mathematical synthesis and analysis of molecular structures

A system of algorithms and programs permitting mathematical synthesis and comprehensive analysis of a complete set of isomeric structural formulae which satisfy a given empirical formula is described. The system offers the possibility of structure- generation control which enables structures belonging to specified classes of compounds to be generated and their topological characteristics to be investigated. For example, all cyclic compounds can be detected and their structural details (such as dimensions, the number of bonds of various multiplicity, the sequence of vertices, etc.) determined. Examples are given illustrating the applicability of the system. The possibility of using this system in prognosticating structures with specified properties is shown.     

Singlet structure function at small x: Unitarization of gluon ladders

The singlet structure function of a deep inelastic process, D(x, q², is studied in the double log approximation of perturbative QCD at small x and large q². It is shown, how the increase of D at small x is screened by multiladder diagrams, so that the unitarity is not violated. The equation that sums such diagrams is written and solved, the screening effects being reduced to a specific boundary condition for the ladder equation.     

Dibenzenechromium and its homologs as catalysts for some reduction reactions

Conclusion Dibenzenechromium and its homologs can be used as catalyst/transfer agents in, for example, the reactions of formamidinesulfinic acid and sodium hydrosulfite with molecular oxygen and alkyl halides.Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 1, pp. 175–177, January, 1967.     

Simulation of the Processes of Isomerization of Complex Molecules and of Their Spectra with Time Resolution

Based on the method developed earlier to calculate the dynamic electronic-vibrational spectra of complex molecules with allowance for isomeric transformations, a more general method has been developed making it possible to model the spectra of several isomeric forms in any number depending on the problem posed. Population dynamics analysis of the energy levels of isomers is possible. Computational algorithms have been developed and optimized, and a specialized software has been developed for a PC and a supercomputer (of the type MVS 1000). Computer experiments were carried out, and the possibility of simulating dynamic spectra and kinetic intramolecular processes in real time for complex compounds with allowance for their intermolecular transformations is shown.