| Titre : |
Computational methods for large molecules and localized states in solids : proceedings of a symposium, held May 15-17, 1972, at the IBM research laboratory, San Jose, California |
| Type de document : |
texte imprimé |
| Auteurs : |
F. Herman, Éditeur scientifique ; A. D. McLean, Éditeur scientifique ; R. K. Nesbet, Auteur |
| Editeur : |
New-York : Plenum Press |
| Année de publication : |
1973 |
| Importance : |
xii, 396 p. |
| ISBN/ISSN/EAN : |
978-0-306-30716-4 |
| Langues : |
Anglais (eng) |
| Catégories : |
Chimie théorique
|
| Tags : |
QUANTUM CHEMISTRY-Congresses SOLIDS |
| Note de contenu : |
"Welcoming remarks * Scientific challenges * Introductory remarks; Quantum chemistry; Theory of geometries and energies of small molecules; Organic transition states; Solid state concepts in radiation chemistry and biology; Molecular modeling by computer * Scientific challenge; Introductory remarks; Structural characteristics and electronic states of hemoglobin; Molecular theory of nucleation * Computational methods; Approximations for large-molecule calculations; Ab initio computation of molecular structures through configuration interaction; Approximate methods in quantum chemistry; Icao-mo cluster model for localized states in covalent solids; Description of molecules in terms of localized orbitals * Computational methods; Introductory remarks, The scf-x? Scattered-wave method; The orbital correction method; Panel discussion on computational methods; Ab initio SCF calculations of the carbazole and 2,4,7-trinitro-9-fluorenone (tnf) molecules * Localized states and disordered solids; Surface states and leed; Wannier functions; Developments in localized pseudopotential methods; Localized defects in semiconductors; Transmission of electrons through a disordered array of potentials * Localized states and disordered solids; Introductory remarks; Electronic structure of amorphous semiconductors; Some polytypes of germanium and a tight binding model for the electronic structure of amorphous solids; Coexistence of localized and extended states?; Cluster scattering in amorphous semiconductors and liquid metals; Properties of localized states in disordered materials; Banquet speech; Are there cults of theoreticians? * Symposium summary;Summary and concluding remarks;List of contributors." |
| Cote : |
B-H028 (SdS) |
| Num_Inv : |
407 |
Computational methods for large molecules and localized states in solids : proceedings of a symposium, held May 15-17, 1972, at the IBM research laboratory, San Jose, California [texte imprimé] / F. Herman, Éditeur scientifique ; A. D. McLean, Éditeur scientifique ; R. K. Nesbet, Auteur . - New-York : Plenum Press, 1973 . - xii, 396 p. ISBN : 978-0-306-30716-4 Langues : Anglais ( eng)
| Catégories : |
Chimie théorique
|
| Tags : |
QUANTUM CHEMISTRY-Congresses SOLIDS |
| Note de contenu : |
"Welcoming remarks * Scientific challenges * Introductory remarks; Quantum chemistry; Theory of geometries and energies of small molecules; Organic transition states; Solid state concepts in radiation chemistry and biology; Molecular modeling by computer * Scientific challenge; Introductory remarks; Structural characteristics and electronic states of hemoglobin; Molecular theory of nucleation * Computational methods; Approximations for large-molecule calculations; Ab initio computation of molecular structures through configuration interaction; Approximate methods in quantum chemistry; Icao-mo cluster model for localized states in covalent solids; Description of molecules in terms of localized orbitals * Computational methods; Introductory remarks, The scf-x? Scattered-wave method; The orbital correction method; Panel discussion on computational methods; Ab initio SCF calculations of the carbazole and 2,4,7-trinitro-9-fluorenone (tnf) molecules * Localized states and disordered solids; Surface states and leed; Wannier functions; Developments in localized pseudopotential methods; Localized defects in semiconductors; Transmission of electrons through a disordered array of potentials * Localized states and disordered solids; Introductory remarks; Electronic structure of amorphous semiconductors; Some polytypes of germanium and a tight binding model for the electronic structure of amorphous solids; Coexistence of localized and extended states?; Cluster scattering in amorphous semiconductors and liquid metals; Properties of localized states in disordered materials; Banquet speech; Are there cults of theoreticians? * Symposium summary;Summary and concluding remarks;List of contributors." |
| Cote : |
B-H028 (SdS) |
| Num_Inv : |
407 |
|  |
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