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Détail de l'indexation
M004884
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Ouvrages de la bibliothèque en indexation M004884
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Titre : Calcul des hypersusceptibilités au moyen des méthodes SCF π semi-empiriques Type de document : texte imprimé Auteurs : Outafout, Akli, Auteur ; Gayoso, José, Directeur de thèse Editeur : Université des Sciences et de la Technologie Houari Boumedienne Année de publication : 1984 Importance : 105 f. Présentation : ill. Format : 27 cm. Note générale : Mémoire de Magister : Physique : Alger, Université des Sciences et de la Technologie Houari Boumedienne : 1984
Annexe f. 106 - 135 . Bibliogr.Langues : Français (fre) Mots-clés : Équation -- Hartree-Fock-Roothaan ; Susceptibilité ; Hypersusceptibilité ; Méthode SCF-π ; OAIJ Hydrocarbone ; Hétérocycle Index. décimale : M004884 Résumé : Dans ce mémoire nous avons présenté une mise au point relativement complète, de la théorie du diamagnétisme basée sur la méthode des orbitales moléculaires et l'emploi de base LCAO formées d'orbitales atomiques invariantes de Jauge (OAIJ).
Cette mise au point concerne, l'ensemble des travaux réalisés en ce domaine, le formalisme de la méthode de Hartree-Fock-Roothaan en présence de champ sur une base d'OAIJ et la technique des perturbations couplées de Hartree-Fock au premier et au second ordre qui permet d'accéder aux susceptibilités.
Cet exposé théorique a été complété par divers appendices dont l'un détaille, de façon complète, un calcul de susceptibilité π au moyen de la méthode SCF-π de Pople et de la technique des perturbations couplées de Mc Weeny.
Nous espérons que cette mise au point et ces appendices pourront servir de référence et d'outil de travail à ceux qui, dans notre laboratoire ou ailleurs, s'intéresseraient à la théorie quantique du diamagnétisme moléculaire et à ses méthodes de calcul.Calcul des hypersusceptibilités au moyen des méthodes SCF π semi-empiriques [texte imprimé] / Outafout, Akli, Auteur ; Gayoso, José, Directeur de thèse . - Alger : Université des Sciences et de la Technologie Houari Boumedienne, 1984 . - 105 f. : ill. ; 27 cm.
Mémoire de Magister : Physique : Alger, Université des Sciences et de la Technologie Houari Boumedienne : 1984
Annexe f. 106 - 135 . Bibliogr.
Langues : Français (fre)
Mots-clés : Équation -- Hartree-Fock-Roothaan ; Susceptibilité ; Hypersusceptibilité ; Méthode SCF-π ; OAIJ Hydrocarbone ; Hétérocycle Index. décimale : M004884 Résumé : Dans ce mémoire nous avons présenté une mise au point relativement complète, de la théorie du diamagnétisme basée sur la méthode des orbitales moléculaires et l'emploi de base LCAO formées d'orbitales atomiques invariantes de Jauge (OAIJ).
Cette mise au point concerne, l'ensemble des travaux réalisés en ce domaine, le formalisme de la méthode de Hartree-Fock-Roothaan en présence de champ sur une base d'OAIJ et la technique des perturbations couplées de Hartree-Fock au premier et au second ordre qui permet d'accéder aux susceptibilités.
Cet exposé théorique a été complété par divers appendices dont l'un détaille, de façon complète, un calcul de susceptibilité π au moyen de la méthode SCF-π de Pople et de la technique des perturbations couplées de Mc Weeny.
Nous espérons que cette mise au point et ces appendices pourront servir de référence et d'outil de travail à ceux qui, dans notre laboratoire ou ailleurs, s'intéresseraient à la théorie quantique du diamagnétisme moléculaire et à ses méthodes de calcul.Exemplaires
Code-barres Cote Support Localisation Section Disponibilité Spécialité Etat_Exemplaire M004884 M004884 Papier Bibliothèque centrale Mémoire de Magister Disponible Documents numériques
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