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Application of numerical methods to the determination of molecular wave functions; Application de methodes de calcul numerique a la determination de fonctions d'onde moleculaires

Thesis/Dissertation:

Abstract

A simplified SCF Method is developed. The wave function of molecular systems and spin densities in the case of free radicals are computed from geometrical data. This method, including at the beginning a delocalization of electrons over all the molecular system, two methods which clear out bonding and anti-bonding interactions have been studied and programmed: a) overlap population analysis, b) localisation of molecular orbitals. These methods have been carried out in the case of organic compounds and free radicals. (author) [French] Mise en oeuvre d'une methode de champ self-consistant simplifie qui, a partir des donnees geometriques, permet de calculer la fonction d'onde des systemes moleculaires et les densites de spin dans le cas des radicaux libres. Cette methode introduisant au depart une delocalisation des electrons sur tout le systeme moleculaire, deux methodes permettant de rendre compte du caractere liant et antiliant de ces electrons ont ete etudiees et programmees: a) analyse des populations de recouvrement, b) localisation des orbitales moleculaires. Ces methodes ont ete appliquees a divers composes organiques radicalaires et non radicalaires. (auteur)
Authors:
Publication Date:
Oct 01, 1969
Product Type:
Thesis/Dissertation
Report Number:
CEA-R-3934
Resource Relation:
Other Information: 38 refs.; Available from the INIS Liaison Officer for France, see the 'INIS contacts' section of the INIS website for current contact and E-mail addresses: http://www.iaea.org/inis/Contacts/; These de doctorat 3eme cycle
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 97 MATHEMATICAL METHODS AND COMPUTING; HAMILTONIANS; HARTREE-FOCK METHOD; LCAO METHOD; MOLECULAR DYNAMICS METHOD; MOLECULAR ORBITAL METHOD; MOLECULAR STRUCTURE; ORGANIC COMPOUNDS; PROGRAMMING; RADICALS; SELF-CONSISTENT FIELD; SPIN; WAVE FUNCTIONS
OSTI ID:
22264612
Research Organizations:
Universite (France); Centre d'Etudes Nucleaires de Grenoble, Laboratoire de Chimie Organique Physique, Laboratoire de Calcul Numerique (France)
Country of Origin:
France
Language:
French
Other Identifying Numbers:
TRN: FR1402156085842
Availability:
Available from INIS in electronic form
Submitting Site:
INIS
Size:
71 page(s)
Announcement Date:
Sep 18, 2014

Thesis/Dissertation:

Citation Formats

Douady, Jerome. Application of numerical methods to the determination of molecular wave functions; Application de methodes de calcul numerique a la determination de fonctions d'onde moleculaires. France: N. p., 1969. Web.
Douady, Jerome. Application of numerical methods to the determination of molecular wave functions; Application de methodes de calcul numerique a la determination de fonctions d'onde moleculaires. France.
Douady, Jerome. 1969. "Application of numerical methods to the determination of molecular wave functions; Application de methodes de calcul numerique a la determination de fonctions d'onde moleculaires." France.
@misc{etde_22264612,
title = {Application of numerical methods to the determination of molecular wave functions; Application de methodes de calcul numerique a la determination de fonctions d'onde moleculaires}
author = {Douady, Jerome}
abstractNote = {A simplified SCF Method is developed. The wave function of molecular systems and spin densities in the case of free radicals are computed from geometrical data. This method, including at the beginning a delocalization of electrons over all the molecular system, two methods which clear out bonding and anti-bonding interactions have been studied and programmed: a) overlap population analysis, b) localisation of molecular orbitals. These methods have been carried out in the case of organic compounds and free radicals. (author) [French] Mise en oeuvre d'une methode de champ self-consistant simplifie qui, a partir des donnees geometriques, permet de calculer la fonction d'onde des systemes moleculaires et les densites de spin dans le cas des radicaux libres. Cette methode introduisant au depart une delocalisation des electrons sur tout le systeme moleculaire, deux methodes permettant de rendre compte du caractere liant et antiliant de ces electrons ont ete etudiees et programmees: a) analyse des populations de recouvrement, b) localisation des orbitales moleculaires. Ces methodes ont ete appliquees a divers composes organiques radicalaires et non radicalaires. (auteur)}
place = {France}
year = {1969}
month = {Oct}
}