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Shape in Quantum Chemistry,ar, the shape properties of molecular electron density distributions has become an important component of both theoretical research and computational applications. The fundamental quantum chemical concept of shape is an intriguing one, involving questions of the role of the Heisenberg uncertainty re
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Yingying Zhang,Yu Zhou,Jane McKenzie 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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https://doi.org/10.1007/978-94-011-5572-4chemical bond; perturbation theory; quantum chemistry; quantum electrodynamics; quantum mechanics; struct
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978-94-010-6348-7Springer Science+Business Media Dordrecht 1997
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Maciej Ogrodniczuk,Włodzimierz Gruszczyńskiectronic structure of materials built from atomic species throughout the periodic table. As originally formulated for the muffin-tin model, MST in general gave disappointing results in applications to molecules, which discouraged use of this methodology. Recent developments in so-called ‘full-potent
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Lecture Notes in Computer Scienceuling , Hultgren and Slater who derived and used the familiar tetrahedral hybrids to explain the directional characteristics of the tetrahedral carbon atom. Since their work is now seen as rather limited, because of the minimal basis sets which they used, and since directed valence is sti
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https://doi.org/10.1007/978-94-017-3561-2ppear 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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