... After an initial optimization of either the water coordinates solely or the water/zeolite framework coordinates with the minimal STO-3G basis set, a scaling procedure is proposed to improve the water OOH bond lengths and HOOOH angle up to a higher quality basis set level. ... The PHF optimization for the HOOOH angles at the minimal basis set level is considered as satisfactory, the errors ranging from 0.8° in the case H2O/BaEDI to 2.8° for H2O/LiABW as evaluated at the B3LYP/ps-21G** level. ...
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Ссылки http://beams.chem.msu.ru/sotrudniki/larin/IJQC2005_102_971.pdf -- 228.1 Кб -- 04.01.2000 Похожие документы
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. NON-STATIONARY OPERATION OF THE FAST-FLOW LASERS . AND NEW POSSIBILITIES OF CONTROLLING THE LASER OUTPUT CHARACTERISTICS . A.V. Mushenkov, A.Yu.Loskutov, A.I.Odintsov, A.I.Fedoseev and V.F.Sharkov . Physics department of M.V.Lomonosov Moscow State University, 119899, Vorob'evy gory, Moscow, Russia . Abstract . The dynamics of the lasing of the fast crossflow gas laser with the inhomogeneous steady state pumping in the unstable resonator by means of numerical modeling is investigated. Depending on the
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Emb edding formulae for diffraction by wedge and angular geometries B y R. V. Craster1 A. V. Shanin 1 2 2 Department of Mathematics, Imperial Col lege of Science, Technology ... London SW7 2BZ, U.K. Department of Physics (Acoustics Division), Moscow State University, 119992, Leninskie Gory, Moscow, Russia Embedding is the process of taking the far field directivity from a diffraction problem (or problems) involving line sources or multipoles placed at a sharp ... The Wedge, pp. ...
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Ссылки http://acoustics.phys.msu.su/teachers/shanin_files/~shanin/papers/inclined.pdf -- 177.4 Кб -- 14.03.2011
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Ссылки http://acoustics.phys.msu.ru/teachers/shanin_files/~shanin/papers/inclined.pdf -- 177.4 Кб -- 14.03.2011 Похожие документы
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