Zobrazeno 1 - 10
of 15
pro vyhledávání: '"Michèle Suard"'
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 330:187-190
Multireference second-order perturbation calculations have been carried out for copper and sodium complexes involving one CN ligand. Neutral compounds are strongly linked, cyanides M-CN being more stable than isocyanides M-NC (M = Cu, Na) as in the c
Publikováno v:
Theoretica Chimica Acta. 85:121-126
Ab initio molecular orbital calculations give small stabilization energies for the various Na(CH4)+ adducts (less than 4 kcal mol−1), but predict a stronger binding for the copper compounds (about 13 kcal mol−1). The different behaviour of Na+ an
Autor:
Abdelali Daoudi, Gaston Berthier, Christian Rolando, Hélène Mestdagh, Renzo Cimiraglia, Michèle Suard
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 254:43-49
The electronic structures and geometrical parameters of the CuCH 4 + and FeCO + adducts as observed in mass spectroscopy experiments for instance, were determined by means of ab initio LCGO-SCF and perturbation CI calculations. These cations are pred
The structure of the MCN + and MNC + isomers cations are studied at the CAS level using extended Gaussian basis sets: all systems in question can be said to be linear and stable by geometry optimization. The MRPT2 method enables us to evaluate near M
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e4992329582eeaeb0f5dd5ff2f24b560
https://doi.org/10.1016/s0065-3276(08)60487-6
https://doi.org/10.1016/s0065-3276(08)60487-6
Publikováno v:
Molecular Physics. 40:1503-1507
Publikováno v:
Molecular Physics. 36:509-518
Publikováno v:
Journal de Chimie Physique. 84:795-798
Dans une representation avec pseudo-potentiels et une base de gaussiennes contractees sous forme bizeta (4s et 4p) et trizeta (3d) pour les orbitales de valence, la structure electronique des molecules CuCO lineaire et FeCO dans diverses geometries a
Autor:
Michèle Suard, B. Gillon
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 109:201-214
A molecular orbital scheme has been developed for describing homonuclear molecules A 2 with ionized inner shells and continuum electrons: to represent the A 2 + + e system, elliptical continuum orbitals and LCAO-MOs obtained from an SCF calculation i
Autor:
Michèle Suard-Sender
Publikováno v:
Journal de Chimie Physique. 62:79-88
Les possibilites d’interaction entre les chaines polypeptidiques par l’intermediaire des liaisons hydrogene sont etudiees par une methode d’orbitales moleculaires non empirique, utilisant les techniques de champ self-consistant et d’interacti
Publikováno v:
Biochimica et Biophysica Acta. 52:254-265
The self-consistant field molecular orbital method has been utilized for the study of the electronic states of proteins and in particular for the determination of the position of the possible energy bands. Assuming the existence of an electronic delo