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140122 ||| eng |
| 020 |
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|a 9783642931345
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| 100 |
1 |
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|a Del Re, G.
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| 245 |
0 |
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|a Electronic States of Molecules and Atom Clusters
|h Elektronische Ressource
|b Foundations and Prospects of Semiempirical Methods
|c by G. Del Re, G. Berthier, J. Serre
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| 250 |
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|a 1st ed. 1980
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| 260 |
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|a Berlin, Heidelberg
|b Springer Berlin Heidelberg
|c 1980, 1980
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| 300 |
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|a VIII, 180 p. 2 illus
|b online resource
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| 505 |
0 |
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|a 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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| 653 |
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|a Chemistry, Physical and theoretical
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| 653 |
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|a Theoretical Chemistry
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| 700 |
1 |
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|a Berthier, G.
|e [author]
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| 700 |
1 |
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|a Serre, J.
|e [author]
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| 041 |
0 |
7 |
|a eng
|2 ISO 639-2
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| 989 |
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|b SBA
|a Springer Book Archives -2004
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| 490 |
0 |
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|a Lecture Notes in Chemistry
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| 028 |
5 |
0 |
|a 10.1007/978-3-642-93134-5
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| 856 |
4 |
0 |
|u https://doi.org/10.1007/978-3-642-93134-5?nosfx=y
|x Verlag
|3 Volltext
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| 082 |
0 |
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|a 541.2
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