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

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Transferable Empirical Nonbonded Potential Functions,ce organic crystals, whose crystal structures and experimental lattice energies are known. A review is given of the relevant mathematical procedures (Ewald’s accelerated convergence of lattice sums, force-fit and direct-parameter-fit methods).

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Slipped Versus Eclipsed Stacking of Tetrathiafulvalene (TTF) and Tetracyanoquinodimethane (TCNQ) Dider 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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https://doi.org/10.1007/978-3-642-81577-5Energies; Koh?sion; Konformation; Kristallstruktur; Molekülkristall; chemistry; cohesion; crystal; crystal s

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Crystal Cohesion and Conformational Energies978-3-642-81577-5Series ISSN 0342-6793

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Lecture Notes in Earth Sciencesce organic crystals, whose crystal structures and experimental lattice energies are known. A review is given of the relevant mathematical procedures (Ewald’s accelerated convergence of lattice sums, force-fit and direct-parameter-fit methods).

ANN

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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