Titlebook: Charge Distributions and Chemical Effects; A New Approach to th Sándor Fliszár Book 1983 Springer-Verlag New York Inc. 1983 Bindungsenergie

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https://doi.org/10.1007/978-1-4612-5575-8Bindungsenergie; Ladungsverteilung; chemistry; molecule; quantum theory

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Christoph Stein,Peter Itzel,Karin Schwallf molecular structure is firmly assessed by the Hohenberg-Kohn theorem. which shows that under certain assumptions a non-degenerate ground state is a unique functional of the electron density. Unfortunately, only the existence, but not the form, of the functional was determined.

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Christoph Stein,Peter Itzel,Karin Schwallh as spectroscopic information, rotational barriers, conformations, etc. However, different quantum mechanical approaches, though each one may be successful in its own right, are known to generate charge distributions which vary depending upon the method. This is disturbing if one tends to consider

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https://doi.org/10.1007/b137948from different theoretical models are in general agreement. The validity of this unifying conclusion has been established in a detailed fashion only for the saturated hydrocarbons but it is clear that departures from the usual halving of overlap populations are to be considered in any case involving

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Christoph Stein,Peter Itzel,Karin Schwallaterial support for the discussion of a number of problems regarding chemical transformations and molecular properties. Because of the undisputed qualities of this type of description, much can be gained (namely, in simplicity) with the use of a theoretical approach retracing the essential features

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