By a News Reporter-Staff News Editor at Science Letter -- New research on Science is the subject of a report. According to news reporting out of Orsay, France, by NewsRx editors, the research stated, “The history of the two main theories of chemical bonding, Valence Bond and Molecular Orbital theories, with their respective localized and delocalized visions of the electron pairs, is briefly recalled with an emphasis on their equivalence at comparable computational levels. The delocalized/localized alternative also exists in the very framework of MO theory, since localized MOs can be obtained through unitary transformations which leave Slater determinants invariant.”
Our news journalists obtained a quote from the research, “In particular, the use of hybrid orbitals in chemical interpretations is thus perfectly justified. It is argued that a dual knowledge of both theories and their interconnections is of great help to get a complete understanding of the nature of bonding in molecules. Other means of switching from the delocalized to localized representations are also shown to be quite insightful in, e.g., hydrogen-bonding around water molecules, or conformational analysis of propene and many other unsaturated acyclic systems. It is shown that playing with such equivalent readings of the same wave function of dicarbon provides a very clear bonding picture for this enigmatic molecule, whereas the original untransformed wave function is ambiguous. The localized orbital representations of water, ethylene and dicarbon are shown to basically provide the same picture as the analysis of electron density maps as provided by the Maximum Probability Domains method and by the Dynamic Voronoi Metropolis Sampling method.”
According to the news editors, the research concluded: “Some current misconceptions are falsified, like the supposed existence of some unique ‘real’ set of orbitals for a molecule, or the belief that the localized lone pair orbitals of water, the famous ‘rabbit-ear’ hybrid orbitals, are in conflict with photoelectron spectroscopy.”
For more information on this research see: Pleading for a Dual Molecular-Orbital/Valence-Bond Culture. Angewandte Chemie International Edition , 2017;():. (Wiley-Blackwell - http://www.wiley.com/; Angewandte Chemie International Edition - http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1521-3773)
Our news journalists report that additional information may be obtained by contacting P.C. Hiberty, Universite de Paris Sud, Lab de Chimie Theorique, Batiment 349 Orsay, 91405, Orsay, France.
The direct object identifier (DOI) for that additional information is: https://doi.org/10.1002/anie.201710094. This DOI is a link to an online electronic document that is either free or for purchase, and can be your direct source for a journal article and its citation.
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CITATION: (2018-01-05), Recent Findings from P.C Hiberty and Co-Authors Yields New Data on Science (Pleading for a Dual Molecular-Orbital/Valence-Bond Culture), Science Letter, 88, ISSN: 1538-9162, BUTTER® ID: 014916670
From the newsletter Science Letter.
https://www.newsrx.com/Butter/#!Search:a=14916670
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