CONTENTS

Materials of the Conference on the theory of the structure and spectrums of compound molecular systems

Kuramshina G.M., Yagola A.G. A priory constraints on molecular force fields calculations

221

Zelent'sov D.Yu. Refined method for calculation of vibronic spectra of complex molecules

240

Burova T. G. Intensity calculation in resonance Raman scattering and two-photon absorption spectra of polyatomic molecules

248

Nemukhin A.V., Grigorenko B.L., Ozhegova N.V. Modelling spectra of matrix-isolated molecules

256

Apostolova E.S., Tulub A.V. The model atom aproximation at the localized bond enegry estimation on the Morse potential background

263

Perelygin I.S. Vibrational spectra bandshapes and interactions of polar molecules in liquids

270

Perelygin I.S., Shatokhin S.A., Tuchkov S.V. The structure, interaction potentials and vibrational spectra of the sulfite ion coordinated with ions of alkaline elements

282

Tyulin V.I., Kuramchina G.M., Pentin Y.A., Le Huu Ho. Vibrational spectra glyoxal and oxalylgalogens in ground and first singlet exited electronic states

287

Godunov I.A., Abramrenkov A.V., Pupyshev V.I. Reinterpretation of the fluorescence excitation spectrum of hexafluorobiacetil under free jet expansion

293

Khristenko L.V., Ivanova E.Yu., Pyatakov N.F., Samdal S., Shishkov I.F., Pentin Yu.A., Vilkov L.V. Vibrational spectra and rotational isomerism of bis(N-2-chloroethyl)nitramine

303

Balashov S.N., Ivanov I.E., Karpov V.P., Korotaev O.N., Shchanov M.F. The effect of pressure on vibronic spectra of perylene in n-octane

318

Ten G.N., Nechaev V.V, Beresin V.I., Baranov V.I. Normal coordinate analyses of adenine and deuterium-substituted analogues

324

Ten G.N., Nechaev V.V., Beresin V.I., Baranov V.I Calculation of vibronic spectra of adenine

334

Berezin V.I., El'kin M.D., Pulin V.F. Vibrational spectra and intramolecular dinamic of sixmembers azacircles for ground and excited electronic states

345

Berezin K.V., Babkov L.M., Kovner M.A. Dynamical and structural models of pyrimidine in the lowest excited singlet state

350

Berezin K.V., Babkov L.M. Vibrational structure of the electronic transition in the third singlet exited state of pyridine-N-oxide

357

Matveev V.K., Tyulin V.I. New algorythm and complex programs for analysis electronic spectra

363

Problems of metodology

Piottukh-Peletsky V.N., Derendyaev B.G., Bogdanova T.F. Interpretation of IR spectra using complete sets of structure fragment compositions and IR search system. 3. Analysis of large fragments

369

Brief communications

Vashchuk A.V., Sukhno I.V., Panyshkin V.T. New variant of energy description of the multielectron single nuclei systems

380

Panushkin V.T., Bolotin S.N., Vashuk A.V. Application of spin density matrix formalism to description ESR spectrum bandshape at complexation in solutions

383

Feschin V.P., Konshin M.Yu. Ab initio calculation of the ClOCCOCl molecule

386

Petrov V.M., Petrova V.N., Giricheva N.I., Girichev G.V. A refinement of the structural parametes of WO₂F₂

392

Chekhlov A.N. Crystal and molecular structure of 3-isopropoxycarbonyl-1-methyl-4-oxo-2-thio-1,3-diazaspiro[4.5]decane

397

Espenbetov A.A., Kuz'mina L.G., Struchkov Yu.T., Zoyi L.A. X-Ray study of 2-p-toluimido-4-methyl-4-ethyl-5-methylenethiazolidine and 2-acetimido-3,4,4-trimethyl-5-methylenethiazolidine. Acyl derivatives of 2-aminothiazoline

402

Espenbetov A.A., Struchkov Yu.T., Logunov A.P., Butin B.M. The molecular structure of 2e, 5a-dimethyl-5e-morpholinomethyl-1e-phenyl-1a-selenoxophosphorinane-4-one

408