Titre :	Notes on molecular orbital calculations
Type de document :	texte imprimé
Auteurs :	John D. Roberts, Auteur
Mention d'édition :	2nd with corrections
Editeur :	New-York : W. A. Benjamin
Année de publication :	1962
Importance :	ix, 156 p.
Langues :	Anglais (eng)
Catégories :	Chimie théorique
Tags :	MOLECULAR ORBITALS
Note de contenu :	"*Atomic orbital models; Hydrogen-like orbitals; Bond formation using atomic oritals; Hybrid bond orbitals; Bond orbitals for atoms carrying unshared electron pairs; Oritals for multiple bonds * Molecular orbital calculations, electronic energy levels; The wave equation; Molecular orbitals. The LCAO method; The ovelap integral; The Coulomb integral; The resonance integral; Energy levels of H2+; Bonding and antibonding orbitals; The hydrogen molecule; Localized bonds; Ethylene by the LCAO method; Butadiene; Butadiene resonance energy; The butadiene wave functions * Bond orders, free-Valence indexes, and charge distributions; The mobile bond order, The Free-Valence index; Charge distributions; Self-consistent fields * Application of group theory to simplication of MO determinants; The butadiene determinant; Symmetry operations; Character tables; The trial wave function, C2 symmetry * Aromaticity the 4n + 2 Rule; Cyclobutadiene by the LCAO method, The 4n + 2 Rule * Molecules with heteroatoms * Nonplanar systems; Calculation of Sij; Nonplanar immmediate; Molecular orbital theory and chemical reactivity; the reactivity problem; Prediction based on the ground state; Pertubation method; Localization procedures; Delocalization procedures; Product stabilities * Approximate methods; Nonbonding molecular orbitals; Approximate calculation of E pi; Orientation in aromatic substitution * High order calculations * Appendix I solutions of typical exercices in the use of the LCAO method; Appendix II Reprints of aricles on LCAO calculations; Appendix III General bibliography; Name index; Subject index."
Cote :	B-H023 (SdS)
Num_Inv :	402

Notes on molecular orbital calculations [texte imprimé] / John D. Roberts, Auteur  . -  2nd with corrections . - New-York : W. A. Benjamin, 1962 . - ix, 156 p.
Langues : Anglais (eng)

Catégories :	Chimie théorique
Tags :	MOLECULAR ORBITALS
Note de contenu :	"*Atomic orbital models; Hydrogen-like orbitals; Bond formation using atomic oritals; Hybrid bond orbitals; Bond orbitals for atoms carrying unshared electron pairs; Oritals for multiple bonds * Molecular orbital calculations, electronic energy levels; The wave equation; Molecular orbitals. The LCAO method; The ovelap integral; The Coulomb integral; The resonance integral; Energy levels of H2+; Bonding and antibonding orbitals; The hydrogen molecule; Localized bonds; Ethylene by the LCAO method; Butadiene; Butadiene resonance energy; The butadiene wave functions * Bond orders, free-Valence indexes, and charge distributions; The mobile bond order, The Free-Valence index; Charge distributions; Self-consistent fields * Application of group theory to simplication of MO determinants; The butadiene determinant; Symmetry operations; Character tables; The trial wave function, C2 symmetry * Aromaticity the 4n + 2 Rule; Cyclobutadiene by the LCAO method, The 4n + 2 Rule * Molecules with heteroatoms * Nonplanar systems; Calculation of Sij; Nonplanar immmediate; Molecular orbital theory and chemical reactivity; the reactivity problem; Prediction based on the ground state; Pertubation method; Localization procedures; Delocalization procedures; Product stabilities * Approximate methods; Nonbonding molecular orbitals; Approximate calculation of E pi; Orientation in aromatic substitution * High order calculations * Appendix I solutions of typical exercices in the use of the LCAO method; Appendix II Reprints of aricles on LCAO calculations; Appendix III General bibliography; Name index; Subject index."
Cote :	B-H023 (SdS)
Num_Inv :	402