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Interaction à plusieurs corps des oligomères: Une étude de chimie quantique

Interaction à plusieurs corps des oligomères: Une étude de chimie quantique

          
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About the Book

Depuis quelques années, en réponse à la demande de la société moderne d'améliorer les télécommunications et le traitement des données, la photonique - l'utilisation de la lumière pour acquérir, stocker, traiter et transmettre des données - est devenue un domaine de recherche actif. Dans ce travail, nous avons également étudié les interactions de liaison hydrogène dans les oligomères de cyanamide et d'acétonitrile à l'aide de la technique d'analyse de nombreux corps en utilisant la méthode de la théorie fonctionnelle de la densité (DFT). Nous avons étudié les oligomères de cyanamide et d'acétonitrile cycliques et de type échelle liés à l'hydrogène en utilisant la théorie fonctionnelle de la densité avec l'ensemble de base aug-cc-pvdz. Parmi les différents niveaux de théorie utilisés ici, les paramètres géométriques et les fréquences vibratoires au niveau B3LYP/aug-cc-pvdz sont en bon accord avec les déterminations expérimentales. Les structures cycliques sont plus stables que les structures en échelle. Les liaisons hydrogène dans les oligomères cycliques sont plus fortes que celles de l'échelle. Cependant, les deux structures sont stables sur le plan de la mécanique quantique et ne présentent pas de modes vibrationnels doux. La nature des interactions entre les différentes molécules du dimère au pentamère est étudiée à l'aide de l'approche de l'analyse des nombreux corps.


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Product Details
  • ISBN-13: 9786206510284
  • Publisher: KS Omniscriptum Publishing
  • Publisher Imprint: Editions Notre Savoir
  • Height: 229 mm
  • No of Pages: 64
  • Spine Width: 4 mm
  • Weight: 104 gr
  • ISBN-10: 620651028X
  • Publisher Date: 30 Sep 2023
  • Binding: Paperback
  • Language: French
  • Returnable: N
  • Sub Title: Une étude de chimie quantique
  • Width: 152 mm


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