CONTENTS

Theory of molecular structure and chemical bonding

Plachytin B.N. Integral invariants for open-shell molecules of high symmetry. 1. Invariant representations for electron repulsion integrals

3

Migal Yu. F. IThe regularization method of the inverse problem solution in the many-centre shape resonance theory

18

Akamova L.V., Tomilin O.B., Terehin I.I., Stankevich I.V., Chistyakov A.L. The influence of the way of coordination of ligands on the relative stability of the linear mercury clusters

26

Solomonik V.G., Pogrebnaya T.P. The Non-empirical study of the molecular structures, isomerism and vibrational spectra of LiClO₃, NaClO₃, and KClO₃

35

Study of the structure of molecules by physical methods

Ezhov Yu.S., Komarov S.A., Sevastjanov V.G. The molecular structure of the acetylacetonates hafnium and zirconium.M(C₅H₇O₂)₄

46

Babkov L.M., Gorshkova O.V., Puchkovskaya G.A., Khakimov I.N. Vibrational spectra and structure 4-cyano-4'-pentalkoxybiphenil in different phase states.

55

Kavun V.Ya. The hexafluorine-anions in the tin and titanium complexes with mixed cations of alkaline metals

61

Structure of liquids and solution

Galashev A.E., Servida A., Sigon F. A molecular-dynamic study of electric potential in water clusters containing a sodium ion or a chlorine ion

66

Abdulagatov I.M., Bazaev A.R., Bazaev E.A., Saidakhmedova M.B. The study of intermolecular interactions and microstructure of the supercritical mixtures of water+N-heptane and water+N-hexane on the basis of PVT_x measurements

74

Prokhorov A.Yu., Sukharevsky B.Ya., Vasyukov V.N., Leont'eva A.V. Quasiamorphous state of methane hydrate.

86

Crystal chemistry

Tsybulya S.V., Kryukova G.N., Isupova L.A., Shmakov A.N., Cherepanova S.V., Sadykov V.A. Features of real structure formation of (La_1–x, Sr_x)CoO_3–δ perovskites in the region of the morphotropous phase transition

92

Olijnik V.V. Structural manifestations of weak interactions in heterodesmic copper(I) π-complexes

98

Starodub V.A. Structure of Δ^6,6'-bis(2,3-ethylendithio)-1,4,5-dithiazine — an unespected product of the reaction of the azid- and azidometallat-ions with the 3,4,3',4'-bis(ethylenedithio)-2,2',5,5'-tetrathiofulvalen

108

Problems of methodology

Makarov L.I. Methods and algorithms for the predition of chemical compound properties by common frarments of molecular graphes

113

Reviews

Zorky P.M., Zorkaya O.N. Ordinary organic crystal chemistry. An interpretation of the most probable homomolecular structures

126

Brief communications

Varnek V.A., Varnek A.A. Quantum-chemical analysis of outer sphere cation influence on the tin atom electronic state and isomer shift in hexafluorostannates

154

Feshin V.P., Konshin M.Yu. Electron density distribution in chloroethylene and its substituted molecules using ab initio calcylations

157

Zaets V.A., Gerda V.I., Gorlov Yu.I., Klymenko V.E. Athomic parameters for the modified version of NDDO method (sp basis set)

163

Blatov V.A., Serezhkin V.N. Domains of caesium ions in structure of oxygen-containing compounds

167

Terzyan S.S., Mikaelyan A.R., Badanyan Sh.H. Unexpected intermolecular stereospecific cyclization of 3,3-dimethyl-2,2,4,6,6-pentachloro-5-hexanoly chloride to the derivative of cyclobutane

172

Karapetyan H.A., Harutyunian A.D., Aghajanian Ts.Ye. The molecular structure of 3-benzyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-9-on

175