Molecular shape

Show simple item record Comba, Peter
dc.contributor.upauthor Boeyens, Jan Christoffel Antonie 2014-06-04T10:27:08Z 2014-06-04T10:27:08Z 2013
dc.description.abstract Molecular shape is recognized as an emergent property that complements the projection fromfour-dimensional space-time to tangent Euclidean space. Projection from hypercomplex algebra to real algebra necessitates the three-dimensional definition of concepts such as chirality, quantum uncertainty and probability density to compensate for errors of abstraction. The emergent alternative description of extranuclear charge density as spherical standing waves, optimized by a golden spiral, reveals atomic structure in line with the periodic table of the elements and underpinning the concepts of bond order, interatomic distance and stretching force constant, related to chemical interaction. The principles giving rise to molecular structure are shown to depend, like bond order, on the constructive interference of atomic wave fields, optimized by minimal adjustment to bond orders. The procedure is shown to be equivalent to the philosophy of molecular mechanics. Arguments based on the traditional interpretation of electronegativity, are presented to relate the parameters of strain-free bond lengths, dissociation energies and harmonic force constants, used in molecular mechanics, to quantum-mechanically defined ionization radii of atoms. Atomic electron densities and a bond-order function, both obtained by number-theory optimization, enable the direct calculation of interatomic distance, dissociation energy and stretching force constant for all pairwise interactions of any order. Torsional interaction determines the final shape of a molecule and presumably can only be understood as a four-dimensional effect. en_US
dc.description.librarian hj2014 en_US
dc.description.uri en_US
dc.identifier.citation Comba, P & Boeyens, JCA 2013, 'Molecular shape', Structure and Bonding, vol. 148, pp. 137-159. en_US
dc.identifier.issn 0081-5993
dc.language.iso en en_US
dc.publisher Springer en_US
dc.rights © Springer-Verlag Berlin Heidelberg 2013. The original publication is available at : en_US
dc.subject Angular momentum en_US
dc.subject Emergent property en_US
dc.subject Molecular mechanics en_US
dc.subject Molecular structure en_US
dc.subject Torsional interaction en_US
dc.title Molecular shape en_US
dc.type Postprint Article en_US

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