Chemical bonding via Bohr circular orbits and a 2n × n factorization of 2n2

Harcourt, Richard D.

doi:10.1016/0166-1280(95)90923-q

Cited by 3 publications

(1 citation statement)

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“…The tetrahedral geometry of carbon centers is clear in Lewis's pictorial reasoning. Harcourt has found a remarkable way to unite the idea of Bohr orbits with the electron cube structure of Lewis in a three-dimensional theory of the molecular structural formula [22]. Harcourt's Bohr orbit model is shown side to side with Linnett's model both for O 2 triplet in Figure 2.…”

Section: Three Dimensional Molecular Structural Formulasmentioning

confidence: 99%

Chemical Reasoning Based on an Invariance Property: Bond and Lone Pair Pictures in Quantum Structural Formulas

Alia

2010

Symmetry

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Abstract:Chemists use one set of orbitals when comparing to a structural formula, hybridized AOs or NBOs for example, and another for reasoning in terms of frontier orbitals, MOs usually. Chemical arguments can frequently be made in terms of energy and/or electron density without the consideration of orbitals at all. All orbital representations, orthogonal or not, within a given function space are related by linear transformation. Chemical arguments based on orbitals are really energy or electron density arguments; orbitals are linked to these observables through the use of operators. The Valency Interaction Formula, VIF, offers a system of chemical reasoning based on the invariance of observables from one orbital representation to another. VIF pictures have been defined as one-electron density and Hamiltonian operators. These pictures are classified in a chemically meaningful way by use of linear transformations applied to them in the form of two pictorial rules and the invariance of the number of doubly, singly, and unoccupied orbitals or bonding, nonbonding, and antibonding orbitals under these transformations. The compatibility of the VIF method with the bond pair -lone pair language of Lewis is demonstrated. Different electron lone pair representations are related by the pictorial rules and have stability understood in terms of Walsh's rules. Symmetries of conjugated ring systems are related to their electronic state by simple mathematical formulas. Description of lone pairs in conjugated systems is based on the strength and sign of orbital interactions around the ring. Simple models for bonding in copper clusters are tested, and the bonding of O 2 to Fe(II) in hemoglobin is described. Arguments made are supported by HF, B3LYP, and MP2 computations.

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Section: Three Dimensional Molecular Structural Formulasmentioning

confidence: 99%

Chemical Reasoning Based on an Invariance Property: Bond and Lone Pair Pictures in Quantum Structural Formulas

Alia

2010

Symmetry

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Harcourt

1999

Foundations of Chemistry

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Semiclassical study of the one-dimensional hydrogen molecule

López‐Castillo

2008

Chaos: An Interdisciplinary Journal of Nonlinear Science

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The hydrogen molecule, as a restricted four-body problem, is a mixed chaotic system and is studied in this work as an extension of the helium atom. Several types of one-dimensional periodic orbits have been studied for this two-fixed-center system starting from some known orbits for the one-fixed-center system (helium atom). The hydrogen molecule has been studied by means of a semiclassical formalism. The single quantization of some periodic orbits are shown. These orbits are used to form a global quantization of the hydrogen molecule. Electronic energies of this nonintegrable molecular system are obtained with nonsingle semiclassical quantization.

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Chemical bonding via Bohr circular orbits and a 2n × n factorization of 2n2

Cited by 3 publications

References 49 publications

Chemical Reasoning Based on an Invariance Property: Bond and Lone Pair Pictures in Quantum Structural Formulas

Chemical Reasoning Based on an Invariance Property: Bond and Lone Pair Pictures in Quantum Structural Formulas

Untitled

Semiclassical study of the one-dimensional hydrogen molecule

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