Calculation of Bond Energy in Cluster Aqueous Nanostructures

G. A. Korablev; N. V. Khokhriakov; G. E. Zaikov

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Calculation of Bond Energy in Cluster Aqueous Nanostructures

机译：团簇水纳米结构中键能的计算

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摘要

The bond energy in some cluster aqueous structures has been calculated using spatial-energy notions and compared with quantum-mechanical methods. It is demonstrated that the variety and specifics of aqueous solutions are determined by the changes in structural energy characteristics of these cluster compounds.

机译：已使用空间能概念计算了某些簇状水结构中的键能，并将其与量子力学方法进行了比较。证明了水溶液的种类和特性取决于这些簇化合物的结构能特性的变化。

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《Journal of characterization and development of novel materials》 |2013年第4期|213-218|共6页
作者
G. A. Korablev; N. V. Khokhriakov; G. E. Zaikov;
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作者单位

Izhevsk State Agricultural Academy, Izhevsk, Russia;

Izhevsk State Agricultural Academy, Izhevsk, Russia;

Emmanuel Institute of Biochemical Physics, Moscow, Russia;

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原文格式 PDF
正文语种 eng
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关键词
spatial-energy parameter (P - parameter); structural interaction; isomorphism; a-coefficient of structural interactions; orbital energy of electrons; subsystem;

机译：空间能量参数（P-参数）;结构相互作用;同构结构相互作用的系数;电子的轨道能;子系统;

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2. Assessment of relative stabilities of positional isomers of polyhedral heteronuclear clusters via a simplified method of bond energy calculations based on tight-binding approach and adjacent matrix method: Applications to binary icosahedral clusters [J] . Teo BK., Strizhev A. Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 2002,第24期

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5. Ab initio study of cluster molecules relevant to materials science and astrophysics: Development of combined bond-polarization basis sets for the accurate ab initio calculation of dissociation energies. [D] . Martin, Jan M. L. 1991

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7. Aqueous Solvation Free Energies of Ions and Ion−Water Clusters Based on an Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton [O] . Christopher J. Cramer, Donald G. Truhlar 2006

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Calculation of Bond Energy in Cluster Aqueous Nanostructures

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