Titlebook: Conceptual Perspectives in Quantum Chemistry; Jean-Louis Calais,Eugene Kryachko Book 1997 Springer Science+Business Media Dordrecht 1997 c

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Quantum Electrodynamics and Molecular Structure,ppear as a topic in a volume concerned with ‘conceptual trends’ ? For most of us, molecular structure just .! We know enough about it to feel comfortable with it as the central idea in chemistry, and there is its extraordinary success in applications that is apt to shut off any motivation for furthe

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Aspects of the Chemical Bond 1996,ifically about covalent binding in simple molecules. An expanded version [2] of that material afforded the opportunity to clarify and to extend the arguments somewhat, and to discuss the reaction to the previously printed version. In the present essay I consider important aspects of chemical binding

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Lie Symmetries in Quantum Mechanics, 2, 3],.where the Schrödinger operator is given by.and .(x, .) is, for the moment, an arbitrary time-dependent potential. The symbol x = (.., ..) refers to the 2-tuple of coordinates in the 2-dimensional configuration space [4]. If . = 1, then we shall write x = .. = .. The symbol ∂. represents the

注意力集中

The Interplay Between Quantum Chemistry and Molecular Dynamics Simulations,redict one or more aspects of physical reality. In chemistry the basic constituting descriptors are nuclei and electrons. They together build up higher orders of formalization: ions, atoms, functional groups, molecules, and so on. Explaining measurable observables in chemistry now involves taking in

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,A Philosopher’s Perspective on the “Problem” of Molecular Shape,ight expect a deductive account of the behavior and properties of molecules according to quantum theory in which the same notion of [classical] molecular structure is a derived concept. The ‘problem’ of molecular structure arises because quantum chemistry has not achieved this result.” Since shape i

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Different Legacies and Common Aims: Robert Mulliken, Linus Pauling and the Origins of Quantum Chemiitler-London-Slater-Pauling valence bond method and the Hund-Mulliken method of molecular orbitals. Elsewhere we have argued that the views of these protagonists about theory building and the role of theory in chemistry form a set of criteria which justifies a different classification: the Heitler-L

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Potential Energy Hypersurfaces for Hydrogen Bonded Clusters (HF),, We discuss conceptual aspects of calculating, sampling, decomposing and representing such multidimensional surfaces and present the current status of molecular one-, two-and three-body potentials for HF as well as results for potential hypersurfaces of (HF)., .=2–6.

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One-Electron Pictures of Electronic Structure: Propagator Calculations on Photoelectron Spectra of d by which the concept of electron correlation has been defined [4] and its errors therefore are known as correlation effects. Density functional theories provide a variety of exchange and correlation approximations that can be incorporated into orbital eigenvalue equations. The widespread applicati