Introduction to Elementary Molecular Orbital Theory and to Semiempirical Methods: Lecture Notes in Chemistry, cartea 1
Autor G. H. Wagniereen Limba Engleză Paperback – 20 sep 1976
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Specificații
ISBN-13: 9783540078654
ISBN-10: 3540078657
Pagini: 116
Ilustrații: VI, 110 p.
Dimensiuni: 155 x 235 x 6 mm
Greutate: 0.17 kg
Ediția:Softcover reprint of the original 1st ed. 1976
Editura: Springer Berlin, Heidelberg
Colecția Springer
Seria Lecture Notes in Chemistry
Locul publicării:Berlin, Heidelberg, Germany
ISBN-10: 3540078657
Pagini: 116
Ilustrații: VI, 110 p.
Dimensiuni: 155 x 235 x 6 mm
Greutate: 0.17 kg
Ediția:Softcover reprint of the original 1st ed. 1976
Editura: Springer Berlin, Heidelberg
Colecția Springer
Seria Lecture Notes in Chemistry
Locul publicării:Berlin, Heidelberg, Germany
Public țintă
ResearchCuprins
I. The hierarchy of approximations.- 1. The Born-Oppenheimer approximation.- 2. The solution of the electronic problem.- 3. The subdivision of electrons into different groups.- II. Simple Hückel theory of ? electrons.- 1. The LCAO-MO formalism.- 2. Further simplifications.- 3. Some important definitions.- III. Many-electron theory of ? electrons.- 1. Ethylene as two-electron problem.- 2. The configuration interaction (CI) procedure.- 3. The semiempirical PPP approximation for ? electrons.- 4. Benzene as an example.- 5. Electric-dipole transition probability.- IV. Self-consistent-field (SCP) methods.- 1. Simple LCAO-formulation of the closed-shell case.- 2. Semiempirical simplification (ZDO approximation).- 3. More general formulation of the closed-shell case.- 4. Koopmans’ “theorem”.- 5. Some remarks on localized orbitals.- 6. Open-shell SCF methods.- V. All-valence MO procedures.- 1. The Extended Hückel (EH) method.- 2. Electronic population analysis.- 3. Semiempirical all-valence calculations, including electron interaction.- 4. Invariance of the SCF eigenvalue problem to unitary basis transformations.- VI. Special topics.- 1. Optical activity.- 2. Selection rules for electrocyclic reactions and cycloaddition reactions.- 3. Molecular orbital theory with periodic (cyclic) boundary conditions.- References.