CONTENTS

Theory of molecular structure and chemical bonding

Tapilin V.M. Modified tight-binding equation for wave functions of infinite and semi-infinite crystals and interfaces with point defects............................. 985

Gribov L.A. Towards to adiabatic theory of electronic-vibrational states of topologically isomeric molecular structures and about calculation of optimal paths of optically stimulated isomeric reconstructions 994

Troukhanov S.V., Gribov L.A., Prokofieva N.I. Study of influence of Raman scattering tensor components on Raman intensities.....................1006

Pankratov A.N., Shmakov S.L., Shchavlev A.E. A quantitative prediction of absorption maxima in electronic spectra of organic compounds: an extrapolation from fragments to molecule attached to quantum chemical calculations................. 1016

Shegoleva L.N., Karpov V.M., Platonov V.E. Semiempirical (MNDO) study on the electronic structure and PES of fluorinated singlet cyclopentadienyl and methylcyclopentadienyl cations ........................ 1023

Study of the structure of molecules by physical methods

Baranov V.I., Djenjer V.O., Zelent’sov D.Yu. Parametric approach in the theory of the polyatomic vibronic spectra absorption spectrum of decapentaene ....................................................... 1031

Baranov V.I., Gribov L.A., Djenjer V.O., Zelent’sov D.Yu. Parametric method of calculation of complex molecule vibronic spectra. Application to diphenylpolyenes .................................................... 1040

Belova I.N., Giricheva N.I., Girichev G.V., Shlykov S.A. Electron diffraction study of the structure of the NbOF₃ molecule............................. 1050

Volkov V.V., Il’inchik E.A., Kolesov B.A., Ikorskii V.N., Volkov O.V. An electronic structure study of 3-3'-commo-bis-[η⁵-π-1,2- dicarba-3-nickel(III)-closo–dodecarborate](1-), {Ni^III[η5-π-(3)-1,2- B₉C₂H₁₁]₂}^– anion in salts with different type cations.................................1060

Bulusheva L.G., Okotrub A.V., Mit’kin V.N., Murakhtanov V.V. , Mazalov L.N. Quantum-chemical and X-ray spectroscopy investigation of the superstochiometric fluorocarbons structures ............................ 1072

Bausk N.V., Erenburg S.B., Yudanov N.F., Mazalov L.N. Geometry and orientation of the molecules intercalated into layered matrixes of graphite fluoride ............................................................ 1081

Structure of liquids and solutions

Kirov M.V. The proton ordering of hexagonal ice .................................. 1089

Perelygin I.S., Itkulov I.G. Association of the liquid g-butyrolactone molecules by the spontaneous Raman spectroscopy data......................................1099

Crystal chemistry

Petkov V.I., Orlova A.I., Egorkova O.V. On the existence of phases having a NaZr₂ (PO₄)₃ structure in the rows of the double phosphates with various relations of alkaline element and zirconium.......................... 1104

Zemskova S.M., Glinskaya L.A., Klevtsova R.F., Durasov V.B., Gromilov S.A., Larionov S.V. Volatile mixed-ligand complexes of bis(diisobuthyldithiocarba­mato)zinc with 1,10-phenantroline, 2,2'-bipyridyle and 4,4'-bipyridyle. Crystal and molecular structure binuclear complex [Zn₂(C₁₀H₈N₂){(i-C₄H₉)₂NCS₂ }₄ ]............................... 1114

Chekhlov A.N. Crystal structure of diethylammonium salt of 5-cyanoimino-2-hydroxy-3,3,4-trimethyl-2-oxo-λ-5-tsianimino-1,4,2-diazaphospholidine ................................................... 1122

Questions of methodology

Strokov I.I., Lebedev K.S., Derendjaev B.G. Chemical structure representation and structural analogs searching in molecular spectroscopy databases .......................................................... 1129

Reviews

Podberezskaya N.V., Magarill S.A., Pervukhina N.V., Vasilyeva I.G., Borisov S.V. Crystalchemical aspects of generality of rare earth polychalcogenides LnX_2-x (x = 0-0,25) ................................... 1140

Brief communications

Kosyakov V.I., Solodovnikov S.F., Shestakov V.A. Is it possible to exist clathrate hydrates with HS-2 structure?...........................1171

Chekhlov A.N. Crystal and molecular structure of 9-axzo-(4-nitrophenil)tio-10-ando-chlorine-triciklo [6.3.1.0^2,7]dodeka-2(7),3,5-triena .................................1176

Tafeenko V.A., Au O., Paseshnichenko K.A., Aslanov L.A. Molecular and crystal structure of 2-phenyl-3-nitrosoindolizine ......................................1181