CONTENTS

Theory of molecular structure and chemical bonding

Luzanov A.V., Ivanov V.V.
Dispersion interaction of conjugated molecules: one-electron and many-electron approaches

1029

Coropchanu V.P., Paladi F.G., Gamurar V.Ya.
The magnetic properties and the exchange-tunnel states of dimeric mixed-valence clusters with bielectron transfer

1038

Kuznetsov A.Yu., Sobolev A.B., Varaksin A.N., Keda O.A.
Embedded cluster simulation of the electronic structure of the Ce³⁺ impurity in Lu₂SiO₅ crystals based on crystal lattice relaxation and polarization

1046

Perekhodtsev G.D., Lebedev Ya.S.
Exchange and magnetic dipole-dipole interaction in bi- and triradical complexes of Al(III), Ga(III), In(III), Sn(IV) with o-semiquinones. РМ3 calculations

1053

Lvov I.B., Ivanov Yu.V., Vovna V.I.
Ab initio investigation of the malon dialdehyde derivatives electronic structure

1061

Study of the structure of molecules by physical methods

Minaev B.F., Kozlo E.M.
The theoretical investigation of the Wulf and Chappuis bands in the ozone spectrum

1067

Efremov D.I., Soifer G.B.
Molecular structure and electron effects in chlorophosphoranes as studied by MNDO calculations and ³⁵Cl NQR spectroscopy

1074

Melnitskaya G.A., Khuramshin A.H., Hlebnikova T.D., Melnitsky I.A., Kantor E.A.
Structure analysis of furfural cyclic acetals

1083

Structure of liquids and solution

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

1092

Sukarevsky B.Ya., Prokhorov A.Yu., Leont'eva A.V., Vasyukov V.N.
The cellular nanostructure of gas hydrates

1103

Crystal chemistry

Starostenkov M.D., Dmitriev S.V., Starostenkova O.H.
The coordinational spheres occupy orders in cubic symmetry crystals with interstitials

1108

Dzyabchenko A.V., Shilnikov V.I., Suslov I.A.
Calculation of optimal packing and comparsion of models of electrostatic interactions of molecules in C₆₀ crystal

1115

Mestechkin M.M., Whyman G.E.
Filling of trigonal vacancies and spatial structure of superfullerides

1122

Bacherikov V.A., Shapiro Yu.E.
An analysis of the cyclohexanone fragment shape of 2-arylyden- and 2-(O-aroyl)-oxymethylen-p-menthan-3-ones by Zefirov—Palyulin method

1130

Rybalova T.V., Gatilov Yu.V., Kochubey N.V., Osadchii S.A., Shubin V.G.
Crystal and molecular structure of 6b,7,8,8a-tetramethyl-6b,8a-dihydrocyclobut[a]acenaphthylene and 1,2,2a,10b-tetramethyl-2a,10b-dihydrocyclobuta[l]phenantherene

1140

Problems of methodology

Pavlyuchko A.I.
The algorithm for calculation of symmetry of molekules by the variational calculations of anharmonic vibrational problems

1146

Toropov A.A., Toropova A.P., Ismailov T.T., Voropaeva N.L., Ruban I.N.
The extended molecular connectivity: predicting boiling points of alkanes

1154

Brief communications

1160

1164

1168

1172

1175

1179

1183