Interazione a molti corpi di oligomeri
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Interazione a molti corpi di oligomeri

Interazione a molti corpi di oligomeri


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About the Book

Negli ultimi anni, in seguito alla richiesta della società moderna di migliorare le telecomunicazioni e l'elaborazione dei dati, la fotonica - l'uso della luce per acquisire, memorizzare, elaborare e trasmettere dati - è diventata un campo di ricerca attivo. In questo lavoro abbiamo studiato le interazioni di legame a idrogeno negli oligomeri di cianammide e acetonitrile utilizzando la tecnica dell'analisi a molti corpi con il metodo della teoria funzionale della densità (DFT). Abbiamo studiato gli oligomeri di cianammide e acetonitrile con legame a idrogeno di tipo ciclico e a scala utilizzando la teoria funzionale della densità con set di basi aug-cc-pvdz. Tra i diversi livelli di teoria utilizzati, i parametri geometrici e le frequenze vibrazionali a livello B3LYP/aug-cc-pvdz sono in buon accordo con le determinazioni sperimentali. Le strutture cicliche sono più stabili di quelle a scala. I legami idrogeno negli oligomeri ciclici sono più forti di quelli della scala. Tuttavia, entrambe le strutture sono stabili dal punto di vista quantomeccanico e non presentano modi vibrazionali morbidi. La natura delle interazioni tra le diverse molecole nei dimeri e nei pentameri è stata studiata utilizzando un approccio di analisi a molti corpi.


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Product Details
  • ISBN-13: 9786206510291
  • Publisher: KS Omniscriptum Publishing
  • Binding: Paperback
  • Language: Italian
  • Returnable: N
  • Sub Title: Uno studio chimico quantistico
  • Width: 152 mm
  • ISBN-10: 6206510298
  • Publisher Date: 30 Sep 2023
  • Height: 229 mm
  • No of Pages: 60
  • Spine Width: 4 mm
  • Weight: 150 gr


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