Published November 28, 1989 | Version v1
Miscellaneous Open

Theoretical study of the mechanism of formation of a chemical bond between two ions: A+ and B+. Application to CO++. Interpretation of N2O++ photo-dissociation mechanisms

Creators

Description

This research thesis reports the theoretical study of the mechanism of formation of a chemical bond between two positively charged species, within the frame of the valence-bond theory and in the CO model case. The analysis in terms of orthogonal and non orthogonal orbitals leads to two very different interpretations, and allows potential curves of doubly charged diatomic ions to be simply explained, the generally evoked model to be put into question again, and a predictive model to be developed. The theoretical determination of N2O potential energy surfaces and of the first states of N2O++ (3Σ-, 1Δ, 1Σ+ et 3Π) allowed experimental results of N2O++ photo-dissociation to be at least qualitatively understood and interpreted. Moreover, the study of electronic configurations involved in dissociation, showed that the model elaborated for a diatomic molecule is also valid for a triatomic system

Abstract (French)

Le mecanisme de formation d'une liaison chimique entre deux especes chargees positivement a ete etudie theoriquement dans le cadre de la theorie valence-bond et sur le cas modele de CO. L'analyse en orbitales orthogonales et en orbitales non-orbitales a conduit a deux interpretations tres differentes et a permis d'expliquer simplement les courbes de potentiel des ions diatomiques doublement charges, de remettre en cause le modele couramment evoque et finalement d'etablir un modele predictif. La determination theorique des surfaces d'energie potentielle de N2O et des premiers etats de N2O++ (3Σ-, 1Δ, 1Σ+ et 3Π) a permis de comprendre et d'interpreter, au moins qualitativement, les resultats experimentaux sur la photodissociation de N2O++. Par ailleurs, l'etude des configurations electroniques mises en jeu lors de la dissociation, a permis de voir que le modele elabore pour une molecule diatomique est aussi valable pour un systeme triatomique. (auteur)

Files

47126556.pdf

Files (66.4 MB)

Name Size Download all
md5:614d51fcb258c51613fc70e2480d3d27
66.4 MB Preview Download

Additional details

Additional titles

Original title (French)
Etude theorique du mecanisme de formation d'une liaison chimique entre deux ions: A+ et B+. Application a CO++. Interpretation des mecanismes de photodissociation de N2O++

Identifiers

URL
http://www.iaea.org/inis/Contacts/;

Publishing Information

Imprint Pagination
195 p.
Report number
FRCEA-TH--7798

INIS

Country of Publication
France
Country of Input or Organization
France
INIS RN
47126556
Subject category
S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
Resource subtype / Literary indicator
Thesis
Descriptors DEI
ATOMIC MODELS; CARBON MONOXIDE; CHARGE STATES; CHARGED-PARTICLE REACTIONS; CHEMICAL BONDS; DISSOCIATION; ELECTRONIC STRUCTURE; EXCITED STATES; ION PAIRS; MOLECULAR STRUCTURE; NITROUS OXIDE; PHOTOCHEMISTRY; PHOTOLYSIS; POTENTIAL ENERGY; REACTION KINETICS; VALENCE
Descriptors DEC
CARBON COMPOUNDS; CARBON OXIDES; CHALCOGENIDES; CHEMICAL REACTIONS; CHEMISTRY; DECOMPOSITION; ENERGY; ENERGY LEVELS; KINETICS; MATHEMATICAL MODELS; NITROGEN COMPOUNDS; NITROGEN OXIDES; NUCLEAR REACTIONS; OXIDES; OXYGEN COMPOUNDS; PHOTOCHEMICAL REACTIONS

Optional Information

Notes
71 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/