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Titlebook: Crystal Cohesion and Conformational Energies; Robert M. Metzger Book 1981 Springer-Verlag Berlin Heidelberg 1981 Energies.Koh?sion.Konform

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發(fā)表于 2025-3-21 19:06:21 | 只看該作者 |倒序?yàn)g覽 |閱讀模式
書目名稱Crystal Cohesion and Conformational Energies
編輯Robert M. Metzger
視頻videohttp://file.papertrans.cn/241/240626/240626.mp4
叢書名稱Topics in Current Physics
圖書封面Titlebook: Crystal Cohesion and Conformational Energies;  Robert M. Metzger Book 1981 Springer-Verlag Berlin Heidelberg 1981 Energies.Koh?sion.Konform
描述With the advent of X-ray diffraction and crystal structure determination in 1912 researchers in physics and chemistry began investigating the problem of crystal co- hesion, i. e. , on the question of what holds crystals together. The names of M. Born, E. Madelung, P. P. Ewald, F. Bloch, E. P. Wigner, and J. E. Mayer are, in particular, associated with the pre-1940 work on the cohesion of inorganic lattices. The advent of digital computers brought along great advances in the detailed understanding of ionic crystals, molecular crystals, and metals. The work of P. O. Lowdin and r A. I. Kitaigorodosky are seminal i these more recent advances. This volume is a collection of specialist reports on a subset of the general problem of crystal cohesion. It is intended for researchers and advanced students in solid-state chemistry and physics, and biochemistry. WILLIAMS reports on the mole- cule-independent empirical parameters for dispersion and repulsion that explain, and can predict, the cohesive energy of neutral organic lattices. MOMANY applies similar procedures to the conformational energy problem and shows how they can be used for the pharmacological problems of polypeptide drug design
出版日期Book 1981
關(guān)鍵詞Energies; Koh?sion; Konformation; Kristallstruktur; Molekülkristall; chemistry; cohesion; crystal; crystal s
版次1
doihttps://doi.org/10.1007/978-3-642-81577-5
isbn_softcover978-3-642-81579-9
isbn_ebook978-3-642-81577-5Series ISSN 0342-6793
issn_series 0342-6793
copyrightSpringer-Verlag Berlin Heidelberg 1981
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沙發(fā)
發(fā)表于 2025-3-22 00:03:05 | 只看該作者
The generalised source spectrum, the lattice from collapsing to a single point. The necessary classical atom-in-molecule nonbonded parameters can be fitted to experimental data for a few model compounds and hopefully, can be used for most other molecular crystals.
板凳
發(fā)表于 2025-3-22 04:20:20 | 只看該作者
0342-6793 e problem of crystal co- hesion, i. e. , on the question of what holds crystals together. The names of M. Born, E. Madelung, P. P. Ewald, F. Bloch, E. P. Wigner, and J. E. Mayer are, in particular, associated with the pre-1940 work on the cohesion of inorganic lattices. The advent of digital compute
地板
發(fā)表于 2025-3-22 06:05:05 | 只看該作者
5#
發(fā)表于 2025-3-22 11:09:18 | 只看該作者
Topics in Current Physicshttp://image.papertrans.cn/d/image/240626.jpg
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發(fā)表于 2025-3-22 14:25:03 | 只看該作者
The generalised source spectrum,n the pioneering work of KITAIGORODSKY [1.1]. He suggested that intermolecular interactions and equilibrium geometries in molecular crystals can be understood fairly well if one assumes a properly parametrized dispersion energy to bind the lattice and an ad hoc overlap repulsion energy that prevents
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發(fā)表于 2025-3-22 22:41:40 | 只看該作者
The generalised source spectrum,der to understand this ordering, calculations are performed for the isolated dimers (TTF., TCNQ., and their ions) as a function of “slip”. The dimer calculations first use semiempirical molecular orbital (MO) theory (extended Hückel, CNDO/2) and finally the Gordon-Kim density functional method.
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