Computer-assisted generation of chemical reaction networks. Applications in mechanistic studies of organometallic catalysis

The Chem Net computer program designed for mechanistic studies of organic reactions occurring in solutions of metal complexes and on the surface of heterogeneous catalysts is proposed. The use of the program is illustrated by applications to catalyzed homogeneous hydrocarboxylation and hydroformylation of ethylene and heterogeneous hydrogenolysis of ethane. Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 10, pp 1891–1898, October, 1999.     

Resonance States in Scattering of Slow Particles with Nonzero Orbital Angular Momentum by the Pöschl-Teller Potential

The scattering of slow particles with nonzero orbital angular momentum in the field of a finite potential is considered. The respective scattering problem is solved in the Pais approximation. The inverse problem is solved for the Pöschl-Teller equation, and a general scheme for Pais resonances and a procedure for calculating scattering cross sections for resonance particles are formulated.

     

On generalized resolvents and spectral functions of differential operators of even order in a space of vector-valued functions

We consider a self-adjoint differential expression of even order in a space of vector-valued functions. We prove that an arbitrary generalized resolvent of the minimal operator L₀ induced by this differential expression is an integral operator and we derive a formula for all of the spectral functions (orthogonal and nonorthogonal) of the operator L₀.     

Construction of the reaction networks for heterogeneous catalytic reactions: Fischer—Tropsch synthesis and related reactions

The key approaches to the generation of reaction networks for the synthesis of products from CO and H₂ are considered. The selection rules for the elementary steps on the surface of heterogeneous catalysts are formulated. Data on the surface compounds and steps related to reactions of CO and H₂ are analyzed and a set of transforms (models of elementary steps) for generation of the reaction network are selected. Eight variants of generation of reaction networks for the formation of C1 products with different sets of transforms (12 to 31) were tested in computer experiments, and eight reaction networks comprising 34 substances and 132 to 1647 elementary steps were obtained. The pathways to CO₂, CH₄, and CH₃OH and pairs of compounds CH₄, CO₂ and CH₄, HCOOH obtained from the reaction network (220 elementary steps) are compared with the published schemes.