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Calculation of electronic structure ofTCNQ molecule by self-consistent statistical-exchange multiple-scattering method

Вычсление электронной структуры молекулы TCNQ с помощью само-согласованного статистического метода многократного рассеяния

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Il Nuovo Cimento B (1971-1996)

Summary

The electronic structure of the TCNQ molecule has been determined by the self-consistent statistical-exchange multiple-scattering method. The calculation is based on an overlapping-atomic-sphere model in which the nonoverlapping atomic spheres are uniformly scaled so that the calculated virial ratio is equal to −2. This model can be further improved by adjusting the outer-sphere radius so that the first theoretical and experimental ionization energies are in registry. A realistic energy level structure is obtained for the higher occupied and lower excited levels. The present approach appears capable of dealing with large organic molecules as well as arrays of such molecules, including dimers, trimers and charge transfer complexes.

Riassunto

Si è determinata la struttura elettronica della molecola di TCNQ col metodo dello scattering multiplo di scambio statistico autocoerente. Il calcolo è basato su un modello di sfere atomiche sovrapposte in cui le sfere atomiche non sovrapposte sono uniformemente variate di scala in modo che il rapporto viriale calcolato sia uguale a −2. Si può ulteriormente migliorare questo modello regolando il raggio della sfera esterna in modo che le prime energie di ionizzazione teoriche e sperimentali siano in corrispondenza. Si ottiene una struttura realistica dei livelli di energia per i livelli superiori occupati e per i livelli inferiori eccitati. Questo approccio sembra atto a trattare grandi molecole organiche ed anche sistemi di tali molecole, compresi i dimeri, i trimeri e i complessi di trasferimento di carica.

Резюме

Вычисляется электронная структура молекулы TCNQ с помощью само-согласованного статистического метода многократного рассеяния. Вычисление основывается на перекрывающейся сфере плюс модель, для которой выполняется вириальная теорема. Получаются реалистические значения для порогов возбуждения и ионизации молекулы TCNQ. Предложенный подход оказывается очень удобным для рассмотрения больщих органических молекул, а также цепочек таких молекул, включая димеры, тримеры и комплексы с перезарядкой.

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Authors and Affiliations

  1. IBM Research Laboratory, San Jose, Cal.

    F. Herman & I. P. Batra

  2. Laboratoire de Physique des Solides, Université de Paris VI, Paris

    F. Herman

Authors
  1. F. Herman
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  2. I. P. Batra
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Additional information

Paper presented at theConference on Perspectives for the Calculation of Many-Electron Interactions (Cecam Colloquium), Taormina, 17–21 September 1973.

Exchange Professor, Université de Paris VI, September 1973.

Traduzione a cura della Redazione.

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Herman, F., Batra, I.P. Calculation of electronic structure ofTCNQ molecule by self-consistent statistical-exchange multiple-scattering method. Nuov Cim B 23, 282–291 (1974). https://doi.org/10.1007/BF02737510

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  • DOI: https://doi.org/10.1007/BF02737510

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