Журнал структурной химии №4 2011 (671,00 руб.)

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Аннотация	Журнал физико-химического профиля. Адресован специалистам, работающим в области квантовой химии, физических методов исследования, кристаллохимии, супрамолекулярной химии, структуры и свойств наноматериалов, строения жидкостей, а также широкому кругу химиков. Своеобразие журнала заключается в том, что для исследования электронного и пространственного строения химических соединений в публикуемых работах широко применяются современные физические методы, оригинальные теоретические и экспериментальные подходы. Форма публикаций - статьи, краткие сообщения, тематические обзоры по различным проблемам структурной химии. С 2004 г. Издаётся ежегодное Приложение к Журналу, в котором публикуются статьи по актуальным направлениям структурной химии. Журнал переводится на английский язык, издается и распространяется за рубежом Издательством Springer. Название англоязычного издания Journal of Structural Chemistry.

Журнал структурной химии .— Новосибирск : Издательство Сибирского отделения Российской академии наук .— 2011 .— №4 .— 202 с. — URL: https://rucont.ru/efd/155389 (дата обращения: 20.04.2024)

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P. 299. 2011. 52, 4 . 686 695 UDC 541.6:546.29 A COMPARATIVE STUDY OF INTERMOLECULAR POTENTIAL ENERGY FUNCTIONS PROPOSED FOR THE RARE GAS DIMERS 2011 R. Islampour*, M. Gharibi, A. Khavaninzadeh Department of Chemistry, Tarbiat Moallem University, 49 Mofateh Avenue, Tehran, Iran Received March, 5, 2010 The vibration-rotation energy level spacings of homo- and heteronuclear rare gas dimers are calculated for some more common analytical intermolecular potential energy functions in a unified way by employing the discrete variable representation (DVR) method. <...> K e y w o r d s: rare gas dimers, DVR method, vibration-rotation energy levels. <...> Since the dispersion attraction increases as the atomic size increases, the well becomes deeper as the dimer size increases. <...> This is due to the asymptotic nature of the dispersion expansion, which is only valid for the distances where charge distributions do not overlap, and thus lack of a term that accounts for the overlapping region. <...> To eliminate these unrealistic behaviors we may either define a piecewise function by restricting the range of validity of the potential or introduce a damping function in the attractive part of the potential. <...> In the following we shall briefly describe some more common potential functions devised, by taking equation (1) as the starting point, for the inert gas dimers from experimental data or theoretical calculations. * E-mail: islampour@tmu.ac.ir A COMPARATIVE STUDY OF INTERMOLECULAR POTENTIAL ENERGY FUNCTIONS PROPOSED FOR THE RARE GAS DIMERS 687 i. (Hartree-Fock-dispersion) HFD-B potential function [ 35 ] 5 A exp(DR E R 2 ) F ( R ) C2 n R 2 n V ( R) (2a) n 3 with a piecewise damping function of the type first used in the Buckingham-Corner potential [ 1 ] F ( R) exp[( DR 1 1) 2 ] (2b) for R < D and F(R) = 1 for R t D (where D is the damping parameter), has been parameterized for Ar2, Kr2, and Xe2 dimers [ 6 ]. <...> The parameters were determined by fitting V(R) to the most accurate ab initio data points at the CCSD(T) level of theory using aug-cc-pV6Z <...>

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-   -    -   1960 .    52  –                -   ..,  ..     -        : , ,  CCSD,  FCI  ..,  ..,  ..,  ..,  ..           : ,   , ,  , -   ..,  ..,  ..,  ..,  ..,  ..,  ..  ,            : , , ,   , ,  , -  Islampour R., Gharibi M., Khavaninzadeh A. A comparative study of intermolecular potential energy functions proposed for the rare gas dimers Keywords: rare gas dimers, DVR method, vibration-rotation energy levels Kuang X., Wang X., Liu G. First-principles study on the MRh12 (M=Rh, Fe, Co, and Ni) clusters Keywords: MRh12 cluster, geometrical structure, electronic and magnetic properties 696 686 681 674 667 - 6     4 2011   - -

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Ghiasi R., Moghimi A. A theoretical study of the interaction between [HBCH] , [H2B=CH2] and boratabenzene anion with alkaline and alkaline earth metals: properties and structures Keywords: metals- interaction energy, natural bond orbital (NBO), atoms in molecules methodology (AIM)       ..,  ..,  ..,  ..,  ..,  ..   -    2-  : 2-, ,  ,  ,  ,  , - , -  ..,  ..,  ..,  ..,  ..        RCr3(BO3)4 (R – La – Er)  :  , - ,     ..,  ..,  ..,  ..,  ..,  ..,  .., - ..     Li2Zn2(MoO4)3,       : -   , , ,   ,    Najafi N.M., Alizadeh R., Talebpour Z., Ghassempour A.R. 31P NMR and computer simulations of the structure of trichlorfon and its derivatives Keywords: Trichlorfon derivatives, dichlorvos, phosphorus-31 nuclear magnetic resonance (31P NMR), theoretical study  ..,  ..,  ..,  ..,  ..,  ..,  ..,  ..,  .. [4]:       : [4],   ,   ,  DFT, , , -  740 735 730 721 711 704

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     ..     .       :  ,   ,  WCA  ,     ..    Na+  Cl      : , ,  ,  ,   -  ..,  ..,  .., - .,  ..,  ..,  ..         HfO2—Sc2O3  :  ,  ,     Mei L., Jie C., Yang H.B., Ming Z.S., Hao Yi., Ming T.H. Synthesis of (C8H11N)2·Zn(OAc)2, (C8H11N)2·Cu(OAc)2, and (C8H11N)2·CuCl2 complexes and application to the Henry reaction Keywords: (C8H11N)2·Zn(OAc)2, (C8H11N)2·Cu(OAc)2, and (C8H11N)2·CuCl2 complexes, crystal structures, catalysts, Henry reaction Wei Y.-J., Wang F.-W. Crystal structures of new 4-hydroxy-N-(3,5-diiodo-2hydroxybenzylidene)benzohydrazide methanol and 4-hydroxyN-(2-methoxynaphth-1-yl)-methylene)benzohydrazide dimethanol solvates Keywords: hydrazone, crystal structure, hydrogen bonding     - ..,  ..,  ..,  ..       (S8)     :  —, - ,  , ,    ..,  ..,  ..,  ..,  ..      Hf      :   , MOCVD ,  - (IV) 787 781 776 769 764 VA V  AA   PP 2 2 k 1 3 kk k P 748 759

Стр.3

  -   ..                 : , , ,  ,  ,  ,    .,  ..,  .., - ..           :  ,  —,    , ,  ,   Wang W., Zhou X., Ma Yu.-Sh., Zhang Zh.-Ch., Wang G.-J., Yuan R.-X., Zhao B.-G., Xu L. Crystal structure and activity of a new Cu(II) complex with O…Cu weak interaction Keywords: Cu(II) complex, structure, square-planar geometry, dimer   ..,  ..,  ..   ,       Ti3SiC2  :  , - ,    Mn+1AXn,      ..,  .. -  [1.1.1.1]     : [1.1.1.1], [1.1.1.1], , , , , , PBE0/6-31G**  ..,  ..,  ..,  ..,  ..    12-  -    :  , 12-   , -  AIM  ..,  ..   C17H20FN3O3 2+.CuBr4 2– .H2O  : , , , (II),  ,   829 826 823 806 802 798 792

Стр.4

 ..,  ..,  ..,  ..,  ..   [(acac)Pd(P(i-Pr)3)2]BF4  : , , ---,   - .A.,  ..,  ..,  ..,  ..,  ..   [Pd(NH3)4]3[Ir(NO2)6]2·H2O  : , ,   ,  ,  ,    ..,  ..,  .-.   --()(II)  :  ,  , ,  Chang Q., Chen J., Xie M., Liu W., Yu Y., Ye Q., Chen X. Crystal structure of Ir(acac-O,O)2(acac-C3)(pyridine) Keywords: iridium, acetylacetone, pyridine, -C-bonded -diketone complexes, crystal structure  ..,  ..,  ..,  ..,  ..,  ..,  ..,  ..       1-(1-)-3,5-     :  1-(1-)-3,5   ,  ,    ..,  ..,  ..,  .., - ..   5--N--1,3,4-2-   : ,   ,   Khalaji A.D., Fejfarova K., Dusek M. Molecular and crystal structure of (E)-4-chloro-N-(3,4dimethoxybenzylidene)aniline Keywords: single crystals, grown, spectroscopy, crystallography    —    854 850 844 840 836 833 847 ©   -   ,  4, 2011

Стр.5

Облако ключевых слов *

22s,23s amine d-ethylphenyl atom atom surface bo3 bond boratabenzene c8h11n ccsd central atom chem. cluster corh12 crystal cue-ccsd d-ethylphenyl dichlorvos dimer dvr ferh12 g+ h2b=ch2 hfo2 hydrazone j. kd12 length bond li2zn2 magnetic moment midix mn+ molecule hydrazone moo4 mrh12 na+ nirh12 p. pdos phosphate methyl phys potential function r32 rcr3 rev. rh atom rhrh12 structure crystal ti3sic2 tin+1sicn trichlorfon

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Журнал структурной химии №4 2011 (671,00 руб.)

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