Refined <scp>AMOS</scp> for some organic semiconductors

Roustan, J.C.; Dugay, M.

doi:10.1002/qua.560150104

Int J of Quantum Chemistry

1979

DOI: 10.1002/qua.560150104

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Refined AMOS for some organic semiconductors

J.C. Roustan¹,

M. Dugay²

Abstract: AbstractsFor a few organic semiconductors we present calculations performed on a simple model by means of the field-theoretical formulation of the "different-orbitals-for-different-spins" method. The numerical methods are extensively described and the results are discussed in comparison with other methods existing in the same domain.Pour quelques semi-conducteurs organiques on prtsente des calculs menes a bien, sur un modele tres simple, gr5ce a la mtthode "orbitales difftrentes pour spins difftrents" formulte… Show more

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1980

1990

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Cited by 3 publications

References 56 publications

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Toward a very simple picture of disorder effects in one‐dimensional organic conductors

Dugay¹,

Roustan²

1980

Int J of Quantum Chemistry

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AbstractsWe present a simple model for the calculation of some properties of disordered one-dimensional organic conductors. We focus our attention on two points: the decrease of the insulator-to-metal transition temperature and the increase of the highest electrical conductivity temperature that both occur when the amount of disorder is increased. We give an explanation that brings a new insight to the still little understood zone around the insulator-to-metal transition. The model enters the general framework of the alternant molecular orbital method and seems to be a priori restricted to systems such as NMP-TCNQ. We discuss its possible application to more complicated systems such as TTF-TCNQ.Nous prtsentons un modtle simple pour le calcul des propriCtCs de quelques conducteurs organiques undimensionnnels dbsordonnts. Deux effets retiennent particulitrement notre attention: I'abaissement de la temptrature de transition isolant-metal ainsi que I'tltvation d e la temperature du maximum de conductivitt Clectrique, qui se produisent quand augmente le taux de dtsordre. Nous donnons une explication qui apporte de nouveaux tclaircissements sur la zone encore ma1 connue entourant la transition isolant-mttal. Le modele se situe dans le cadre geniral de la mtthode des Orbitales Mol6culaires Alternantes et semble u priori ne pouvoir dtcrire que des systkmes tels NMP-TCNQ. Nous discutons de son application Cventuelle a des systemes plus complexes, genre TTF-TCNQ.Es wird ein einfaches Modell beschrieben, mit dem die Eigenschaften einiger ungeordneten linearen organischen Leiter berechnet werden konnen. Zwei Effekte werden mit spezieller Aufmerksamkeit diskutiert: die Halbleiter-Metall-Ubergang-Temperaturserniedrigung und die elektrische Leitung-Maximum-Temperaturerhohung, die enstehen wenn die Unordnung zunimmt. Eine Erklarung wird gegeben, die uber die wenig bekannte Halbleiter-Metall-Ubergang-Zone neue Auskunfte bringt. Das Modell ist ein Spezialfall der Alternierenden Molekulorbitalen Methode, vielleicht mit einer Einschrankung fur Systemen als NMP-TCNQ. Die Moglichkeit mit dem Modell verwickelten Verbindungen wie TTF-TCNQ zu beschreiben wird diskutiert.

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Toward a very simple picture of disorder effects in one‐dimensional organic conductors

Dugay¹,

Roustan²

1980

Int J of Quantum Chemistry

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Instabilities of the symmetry‐adapted restricted‐Hartree–Fock ground state in infinite polyenes. II. Nonsinglet instabilities

Casta??o

Karadakov

1982

Int J of Quantum Chemistry

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The stability of the possible ground states of an infinite linear equidistant polyene model has been discussed in the PPP approximation of the unrestricted-Hartree-Fock (UHF) method. The emphasis has been placed upon the investigation of nonsinglet (triplet) instabilities: the spin-density waves (SDW'S) and the spin-bond-order alternation waves (SBAW'S). For physically realistic parameter sets the SDW ground state of the infinite linear equidistant polyene has been shown to be lowest in energy. Whereas the symmetry-adapted restricted HF (RHF) solution (SAS) has been shown to be unstable to the formation of SDW'S and SBAW'S for all investigated parametrizations, the bond-order alternation wave (BAW) solution has been found to be unstable to the formation of SDW'S, but stable to the formation of SBAW'S; in fact, the BAW'S and the SBAW'S have been shown to yield identical gap widths and ground-state energies (at least in the PPP method). It has been shown that there exist such sets of semiempirical parameters for which the charge-density wave (CDW) ground state is nonsinglet stable irrespective of the existence of an energetically advantageous SDW solution for the same parameter set.

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Simplified antisymmetrized product of geminals wave function for extended systems. I. Delocalized geminals

Karadakov

Castaño

Calais

1990

The Journal of Chemical Physics

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A simple antisymmetrized product of geminals wave function is proposed for the treatment of electron correlation in extended systems. The individual geminals are constructed using the pairing concept introduced with the alternant molecular orbital method. Explicit expressions are reported for the ground-state energy and for its optimization conditions. The model is applied to the π-electronic system of cyclic polyenes employing delocalized closed-shell Hartree–Fock orbitals to build the geminals.

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Refined AMOS for some organic semiconductors

Cited by 3 publications

References 56 publications

Toward a very simple picture of disorder effects in one‐dimensional organic conductors

Toward a very simple picture of disorder effects in one‐dimensional organic conductors

Instabilities of the symmetry‐adapted restricted‐Hartree–Fock ground state in infinite polyenes. II. Nonsinglet instabilities

Simplified antisymmetrized product of geminals wave function for extended systems. I. Delocalized geminals

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