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Многотелое взаимодействие олигомеров: Квантово-химическое ис&#1089

Многотелое взаимодействие олигомеров: Квантово-химическое исс

          
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About the Book

В последние несколько лет, в связи с потребностями современного общества в улучшении телекоммуникаций и обработки данных, фотоника - использование света для получения, хранения, обработки и передачи данных - стала активной областью исследований. В данной работе мы также исследовали взаимодействие водородных связей в олигомерах цианамида и ацетонитрила методом анализа многих тел с использованием теории функционала плотности (DFT). Мы исследовали циклические и лестничные олигомеры цианамида и ацетонитрила с водородными связями с использованием теории функционала плотности с базисным набором aug-cc-pvdz. Среди различных уровней теории, использованных в работе, геометрические параметры и колебательные частоты на уровне B3LYP/aug-cc-pvdz хорошо согласуются с экспериментальными определениями. Циклические структуры более стабильны, чем лестничные. Водородные связи в циклических олигомерах сильнее, чем в лестничных. Однако обе структуры квантовомеханически стабильны и не имеют мягких колебательных мод. Природа взаимодействий между различными молекулами в димерах и пентамерах изучена с помощью метода анализа многих тел.


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Product Details
  • ISBN-13: 9786206510314
  • Publisher: KS Omniscriptum Publishing
  • Publisher Imprint: Sciencia Scripts
  • Height: 229 mm
  • No of Pages: 64
  • Spine Width: 4 mm
  • Weight: 104 gr
  • ISBN-10: 620651031X
  • Publisher Date: 30 Sep 2023
  • Binding: Paperback
  • Language: Russian
  • Returnable: N
  • Sub Title: Квантово-химическое исс
  • Width: 152 mm


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