A Partitioning Scheme for Molecular Electronic Charge Distributions

Please use this identifier to cite or link to this item: http://hdl.handle.net/11375/5683

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DC Field	Value	Language
dc.contributor.advisor	W.Bader, R. F.	en_US
dc.contributor.author	Runtz, Richard Gordon	en_US
dc.date.accessioned	2014-06-18T16:32:38Z	-
dc.date.available	2014-06-18T16:32:38Z	-
dc.date.created	2009-08-05	en_US
dc.date.issued	1973-08	en_US
dc.identifier.other	opendissertations/1029	en_US
dc.identifier.other	1569	en_US
dc.identifier.other	925527	en_US
dc.identifier.uri	http://hdl.handle.net/11375/5683	-
dc.description.abstract	<p>A method of spatially partitioning a chemical system into fragments, and describing the properties of that system directly in terms of the gross properties of its constituent fragments, is outlined and discussed. The partitioning surfaces are fully and uniquely defined by the topographical features of the three-dimensional electronic charge density -- an observable property of the system. For this reason, the method is of high generality, and may be readily applied to any chemical system, irrespective of its complexity or the form of the wavefunction which describes it. The usefulness of the method is illustrated in a study of (1) several Lewis acid-base complexed of BH₃ and BF₃, and (2) hydrogen bond formation in the reaction: FH + Fˉ → FHFˉ.</p>	en_US
dc.subject	Chemistry	en_US
dc.subject	Chemistry	en_US
dc.title	A Partitioning Scheme for Molecular Electronic Charge Distributions	en_US
dc.type	thesis	en_US
dc.contributor.department	Chemistry	en_US
dc.description.degree	Doctor of Philosophy (PhD)	en_US
Appears in Collections:	Open Access Dissertations and Theses

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