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71.
John Ross George M. Whitesides Horia Metiu 《Angewandte Chemie (International ed. in English)》1979,18(5):377-392
The influence of molecular symmetry on reaction rates is examined with an approach in which reactions are viewed as electronic transitions between states of reacants and products (described, in turn by quasiadiabatic potential surface). The moleculer Hamiltonian is used to derive selection rules for these transitions. The complete Hamilatonian has no useful symmetery. Neglect of non-Born-Oppenheimer and spin-orbit terms (and of other angular momentum coupling terms) leads to an apporixmate Hamiltonian and to selection rules which from the basis of the Woodward-Hoffmann rules. This apporch provides an alternative to the adiabatic potantial surfaces, reaction coordinates, and transition state theory used in more familiar discussions of the Woodward-Hoffmann rules. Further, it provides a particulary clear method for discussing violations of these symmetry rules, and for differentiating concerted and nonconcerted reactions. 相似文献
72.
73.
A closed‐form expression has been derived to obtain the N‐dimensional rectangular atomic wave functions. The wave functions can be obtained straightforwardly with the knowledge of the angular momentum quantum numbers and the dimension and there is no need to employ recursive methods as in previous works. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem 88: 263–274, 2002 相似文献
74.
Roberto Acevedo Teodoro Meruane Jorge R. Letelier 《Theoretical chemistry accounts》1984,64(5):339-369
The theory of radiative transitions, in centrosymmetric complexes, is examined in great detail, within the framework of the crystal field method.In connection with radiative transitions, the current method of calculations, with and without invoking closure approximation, are considered from a purely theoretical point of view, by taking advantage of the irreducible tensor method put forward by Griffith.Explicit equations are derived throughout the course of this work to account for the vibronic electric dipole moments, associated with d-d and f-f type of excitations.At high Academy of Pedagogic Sciences, Santiago, Chile. 相似文献
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Tidjani Ngadi 《International journal of quantum chemistry》2003,94(2):65-74
In this article, we make a connection between the Rumer transformation, used in the study of the genetic code‐doublets, and the negation of classic logic. A unified classification is given, relying on two Klein's 4‐groups describing the symmetries of the 16 doublets of nitrogenous bases and those of the 16 binary connectives of classic logic, both groups being subgroups of a larger noncommutative group with eight elements we identify as the dihedral group D4. Also, some connections with other works are briefly considered. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003 相似文献
77.
78.
R.V. Denys V.A. Yartys Masashi Sato R.G. Delaplane 《Journal of solid state chemistry》2007,180(9):2566-2576
A new intermetallic deuteride Ce2Ni7D4.7 with an anomalous volume expansion has been studied. Its structure was solved on the basis of in situ neutron diffraction data. Expansion proceeds along the c-axis and within the CeNi2 slabs only. All D atoms are located inside these slabs and on the border between CeNi2 and CeNi5. Ordering of D atoms in the bulk of CeNi2 is accompanied by substantial deformation of these slabs thus lowering the hexagonal symmetry to orthorhombic [space group Pmcn (No. 62); a=4.9251(3) Å, b=8.4933(4) Å, c=29.773(1) Å]. Inside the CeNi2 layer the hydrogen sublattice is completely ordered; all D-D distances exceed 2.0 Å. Local coordination of Ni by D inside the CeNi2 blocks is of “open”, saddle-like type. Hydrogen ordering is mainly determined by Ce-H and H-H interactions. The pressure-composition-temperature measurements yielded the following thermodynamic parameters of the formation of the hydride: ΔH=−22.4 kJ/molH, ΔS=−59.9 J/(K molH). 相似文献
79.
分析了由于化学反应-扩散-热传导耦合而导致的非等温非均匀体系中温度场对称破缺.研究结果表明,在一定的边界条件下,甚至是单组分化学反应-扩散-热传导体系,温度场的这种自组织进程也不可避免.作为温度场结构的一个范例,进一步从解析解及计算机模拟两个方面研究了小展布非等温的Lindeman模型;结果表明,温度场出现时空自组织的阈值不仅与本征参数有关,而且与体系的边界条件及外控约束相关,揭示出了诱发或避免这种温度场时空自组织之途径. 相似文献
80.
Chesnokov S. A. Cherkasov V. K. Abakumov G. A. Kurskii Yu. A. Shurygina M. P. Mamysheva O. N. Shavyrin A. S. 《Russian Chemical Bulletin》2003,52(3):718-724
Photoreduction of o-benzoquinones in the presence of p-bromo-N,N-dimethylaniline under irradiation ( > 500 nm) affords the corresponding pyrocatechols and hydroxyphenyl ethers. The latter are unstable and, in turn, decompose in the dark reaction to pyrocatechols. The ratio between pyrocatechol and hydroxyphenyl ether formed upon the photoreaction is determined by the structure of o-quinone, namely, the presence and bulk of substituents in positions 3 and 6 of the ring. The yield of pyrocatechol is maximal (60—65%) if the substituents are the same (H and H, But and But) or insignificantly differ (Pri and But), regardless of its bulk. 相似文献