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

Author: Giuseppe Re; Gaston Berthier; Josiane Serre
Publisher: Berlin, Heidelberg : Springer Berlin Heidelberg, 1980.
Series: Lecture notes in chemistry, 13.
Edition/Format:   eBook : Bibliographic data : EnglishView all editions and formats
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Genre/Form: Electronic books
Additional Physical Format: Printed edition:
Material Type: Bibliographic data, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Giuseppe Re; Gaston Berthier; Josiane Serre
ISBN: 9783642931345 3642931340 9783540097389 3540097384
OCLC Number: 840302049
Language Note: English.
Description: 1 online resource (VIII, 177 pages).
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 in calculations on molecules and aggregates of atoms.
Series Title: Lecture notes in chemistry, 13.
Responsibility: by Giuseppe Re, Gaston Berthier, Josiane Serre.

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