Molecular shape, shape of the geometrically active atomic states, and hybridization

Komninos, Y; Nicolaides, CA

dc.contributor.author	Komninos, Y	en
dc.contributor.author	Nicolaides, CA	en
dc.date.accessioned	2014-03-01T01:14:50Z
dc.date.available	2014-03-01T01:14:50Z
dc.date.issued	1999	en
dc.identifier.issn	0020-7608	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/13242
dc.relation.uri	http://www.scopus.com/inward/record.url?eid=2-s2.0-0003820107&partnerID=40&md5=8325ad939f34ce17aec118c41f6370fd	en
dc.subject	Geometrically active atomic state	en
dc.subject	Hybridization	en
dc.subject	Maximum spin states	en
dc.subject	Molecular shape	en
dc.subject	Pauling's bond strength function	en
dc.subject.classification	Chemistry, Physical	en
dc.subject.classification	Mathematics, Interdisciplinary Applications	en
dc.subject.classification	Physics, Atomic, Molecular & Chemical	en
dc.subject.other	HYBRID BOND ORBITALS	en
dc.subject.other	CONSTRUCTION	en
dc.subject.other	SPECTRUM	en
dc.title	Molecular shape, shape of the geometrically active atomic states, and hybridization	en
heal.type	journalArticle	en
heal.language	English	en
heal.publicationDate	1999	en
heal.abstract	In a recent publication [C. A. Nicolaides and Y. Komninos, Int. J. Quant. Chem. 67, 321 (1998)], we proposed that in certain classes of molecules the fundamental reason for the formation of covalent polyatomic molecules in their normal shape is to be found in the existence of a geometrically active atomic stare (GAAS) of the central atom, whose shape, together with its maximum spin-and-space coupling to the Ligands, predetermines the normal molecular shape (NMS). The shape of any atomic state was defined as that which is deduced from the maxima of the probability distribution rho(cos theta(12)) of the angle formed by the position vectors of two electrons of an N-electron atom. Because the shape of the GAAS determines the NMS and because the NMS allows the construction of corresponding hybrid orbitals, we examined and discovered the connection between the GAAS shape and Pauling's function for the strength of two equivalent orthogonal orbitals at angle theta(12) with one another. It is shown that the computed rho(cos theta(12)) of the GAAS can be cast in a form which allows the deduction of the composition of the hybrid orbitals of maximum spin states with configurations sp(3), sp(3)d(5), sp(3)d(5)f(7), sl(n), s(2)l(n) and the demonstration of the central atom's tendency to form bonds in directions which coincide with the nodal cones of the hybrid bond orbitals. These results not only reinforce the validity of the theory as to the fundamental "mechanism" for the formation in the normal shape of coordination compounds and covalently bonded polyatomic molecules, but also provide the justification for the relevance and importance of the hybridization model. (C) 1999 John Wiley & Sons, Inc.	en
heal.publisher	JOHN WILEY & SONS INC	en
heal.journalName	International Journal of Quantum Chemistry	en
dc.identifier.isi	ISI:000077059200003	en
dc.identifier.volume	71	en
dc.identifier.issue	1	en
dc.identifier.spage	25	en
dc.identifier.epage	34	en