Improved potential representations in the discrete-variational local-exchange method: the electronic structures of benzene and p-xylene

Doris, K. A.; Delley, B.; Ratner, Mark A.; Marks, Tobin J.; Ellis, Donald E

doi:10.1021/j150658a049

Cited by 13 publications

(1 citation statement)

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“…For systems, for example, paracyclophane, for which such mixing is important, the inbalance of the MS-Xa for treating the and spaces is apparently much more serious, introducing errors of several tenths of an electronvolt in the relative IPs and EAs. 19,20 This problem derives primarily from the use of the muffin-tin approximation, and would not be present in variations of the Xa method which do not involve the muffin-tin approximation.19 Scattering calculations utilizing potentials generated from bound state Xa calculations in which the muffin-tin approximation is invoked are expected to yield cross sections less accurate for systems in which strong / mixing occur than those in which there is a rigorous separation of the and ir spaces at an orbital level.…”

Section: Discussionmentioning

confidence: 99%

Use of the X.alpha. method for the characterization of temporary negative ions of benzene and substituted benzenes

Chao¹,

Jordan²

1987

J. Phys. Chem.

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Negative ion shape resonances of a series of substituted benzenes are studied by the multiple scattering -SCF method in conjunction with the stabilization procedure. Stabilization is accomplished by adding an external positively charged sphere, and the resonance solutions are identified by investigating the relationship between the resulting eigenvalues and the charge and radius of the external sphere.

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Section: Discussionmentioning

confidence: 99%

Use of the X.alpha. method for the characterization of temporary negative ions of benzene and substituted benzenes

Chao¹,

Jordan²

1987

J. Phys. Chem.

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Zwischen molekularen und polymeren „Metallen”︁: elektrisch leitfähige, strukturell fixierte Aggregate von Metallomakrocyclen

Marks

1990

Angewandte Chemie

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Planung, Synthese, Charakterisierung und Theorie neuer molekularer und makromolekularer Substanzen mit ,,metallischen" elektrischen Eigenschaften ist ein aktuelles Forschungsgebiet im Grenzland zwischen Chemie, Physik und Materialwissenschaften. Ein wichtiges, langfristiges Ziel in diesem Feld der ,,maBgeschneiderten Materialien" ist es, iiber molekulare Aggregate zu entwickeln, die dank ,,eingebauter" Wechselwirkungen zwischen den molekularen Bausteinen bestimmte kollektive Eigenschaften aufweisen. In dierem Aufsatz wird eine solche Klasse von Materialien erortert, die aul3erdem noch das Feld der molekularen und der polymeren Leiter verkniipft : elektrisch leitfahige Aggregate von Metallomakrocyclen. Versuche, Materialien mit metallischen Eigenschaften durch Stapelung molekularer Bausteine rational zu konstruieren, fiihren logischerweise zu strukturell starren, kovalent verkniipften Makromolekiilen. Typische molekulare Bausteine sind robuste, chemisch vielseitige Metallophthalocyanine. Die Untersuchung der elektrischen, optischen und magnetischen Eigenschaften dieser Metallomakrocyclen und ihrer Aggregate liefert grundlegende Informationen iiber die Beziehungen zwischen der lokalen atomaren Architektur, der Elektronenstruktur und den makroskopischen kollektiven Eigenschaften des Festkorpers.

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Interfaces between Molecular and Polymeric “Metals”: Electrically Conductive, Structure‐Enforced Assemblies of Metallomacrocycles

Marks

1990

Angew. Chem. Int. Ed. Engl.

200

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The design, synthesis, characterization, and understanding of new molecular and macromolecular substances with "metal-like" electrical properties represents an active research area at the interface of chemistry, physics, and materials science. An important, long-range goal in this field of "materials by design" is to construct supermolecular assemblies which exhibit preordained collective phenomena by virtue of "engineered" interactions between molecular building blocks. In this review, such a class of designed materials is discussed which, in addition, bridges the gap between molecular and polymeric conductors: assemblies of electrically conductive metallomacrocycles. It is seen that efforts to rationally construct stacked metal-like molecular arrays lead logically to structure-enforced macromolecular assemblies of covalently linked molecular subunits. Typical building blocks are robust, chemically versatile metallophthalocyanines. The electrical, optical, and magnetic properties of these metallomacrocyclic assemblies and the fragments thereof, provide fundamental information on the connections between local atomic-scale architecture, electronic structure, and the macroscopic collective properties of the bulk solid.

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Improved potential representations in the discrete-variational local-exchange method: the electronic structures of benzene and p-xylene

Cited by 13 publications

References 0 publications

Use of the X.alpha. method for the characterization of temporary negative ions of benzene and substituted benzenes

Use of the X.alpha. method for the characterization of temporary negative ions of benzene and substituted benzenes

Zwischen molekularen und polymeren „Metallen”︁: elektrisch leitfähige, strukturell fixierte Aggregate von Metallomakrocyclen

Interfaces between Molecular and Polymeric “Metals”: Electrically Conductive, Structure‐Enforced Assemblies of Metallomacrocycles

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