Calcul quantique de quelques propriétés électroniques by Rachid Drissi El Bouzaidi
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Calcul quantique de quelques propriétés électroniques

Calcul quantique de quelques propriétés électroniques


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About the Book

Cet ouvrage présente une synthèse de mes travaux de recherche scientifique en chimie théorique des six dernières années. Deux axes ont constitué les principales activités de cette recherche: Dans le premier axe concernant la spectroscopie, un premier thème traite plus particulièrement les travaux concernant le calcul du couplage vibronique des systèmes CH3Mg, CH3S et CH3N. Nous avons conclu que, pour ces trois radicaux, l'aspect du couplage vibronique est le même. En effet, sous l'effet de ce couplage, le mode e (Q4x, Q4y) correspondant au CH3 rocking se scinde en trois états vibroniques A1, A2 et ε. Un deuxième thème concerne la détermination de l'énergie au point zéro des composés organophosphorés (V). Les contributions des liaisons P=O et P=S ont été déterminées. L'examen de plus de 60 composés organophosphorés V contenant ces liaisons montre la fiabilité de la relation proposée pour déterminer les ZPEs. Dans le deuxième axe de recherche qui concerne les repliements structuraux des biomolécules, les travaux présentés ont pour but de coder un algorithme génétique et son application à l'étude des surfaces d'énergie potentielle de quelques systèmes.


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Product Details
  • ISBN-13: 9786139552665
  • Publisher: KS Omniscriptum Publishing
  • Publisher Imprint: Editions Universitaires Europeennes
  • Height: 229 mm
  • No of Pages: 148
  • Spine Width: 9 mm
  • Width: 152 mm
  • ISBN-10: 6139552664
  • Publisher Date: 10 Jun 2020
  • Binding: Paperback
  • Language: French
  • Returnable: N
  • Weight: 277 gr


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