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Electronic States of Molecules and Atom Clusters Foundations and Prospects of Semiempirical Methods

Bibliographic Details
Main Authors: Del Re, G., Berthier, G. (Author), Serre, J. (Author)
Format: eBook
Language:English
Published: Berlin, Heidelberg Springer Berlin Heidelberg 1980, 1980
Edition:1st ed. 1980
Series:Lecture Notes in Chemistry
Subjects:
Chemistry, Physical And Theoretical
Theoretical Chemistry
Online Access:
Collection: Springer Book Archives -2004 - Collection details see MPG.ReNa
Table of Contents:
  • 1. Models and concepts in molecular theory
  • 1.1 Scope of the quantum theory of molecules
  • 1.2 Born Oppenheimer states
  • 1.3 Computational and interpretational problems
  • 1.4 Rôle and limitations of simplified models
  • 1.5 Simplified models and model Hamiltonians
  • 1.6 Atoms in molecules and electronegativities
  • 1.7 A conclusion: Models and the Plague of Non-observables
  • 2. Mathematical foundations
  • 2.1 Mathematical construction of many-electron models from an orbital basis
  • 2.2 Model Hamiltonians
  • 2.3 Matrix formalism. Inclusion of overlap
  • 2.4 The spectral decomposition of the Hamiltonian and effective potentials
  • 3. One-electron schemes
  • 3.1 Hückel-type methods
  • 3.2 A ‘naive’ method for ? electrons
  • 3.3 The Hückel method for all valence-electrons: The tight binding (TB) approach of solid-state physics
  • 3.4 All-valence-electron treatments: The extended Hückel theory (EHT)
  • 4. Simplified SCF one-electron schemes and beyond
  • 4.1 The SCF Hamiltonian
  • 4.2 Construction of non-SCF Hamiltonians
  • 4.3 Many-electron models and their SCF version
  • 4.4 Methods with iterative determination of atomic parameters
  • 4.6 A general form of all valence SCF methods: The SCF extended-Hückel method
  • 4.7 Beyond one-electron schemes. Correlation, PCILO method excited states
  • 4.8 A case study in semiempirical computations: Molecular force fields
  • 4.9 Limitations of semiempirical and limited-basis methods: The N2O4 molecule
  • 5. The basis problem
  • 5.1 MVAO basis
  • 5.2 Non-orthogonality
  • 5.3 General orbital bases
  • 5.4 ?-Electron models and the ?-? separation
  • 5.5 Basis problem in solid-state physics
  • 5.6 Metal-metal bond and the X? method
  • 5.7 Reliability of computations and choice of the orbital basis
  • 5.8 A comment on the use of group theory incalculations on molecules and aggregates of atoms

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