Electronic states of molecules and atom clusters : foundations and prospects of semiempirical methods
Author(s)
Bibliographic Information
Electronic states of molecules and atom clusters : foundations and prospects of semiempirical methods
(Lecture notes in chemistry, 13)
New York : Springer-Verlag, 1980
- :New York
- :Berlin
Available at 16 libraries
  Aomori
  Iwate
  Miyagi
  Akita
  Yamagata
  Fukushima
  Ibaraki
  Tochigi
  Gunma
  Saitama
  Chiba
  Tokyo
  Kanagawa
  Niigata
  Toyama
  Ishikawa
  Fukui
  Yamanashi
  Nagano
  Gifu
  Shizuoka
  Aichi
  Mie
  Shiga
  Kyoto
  Osaka
  Hyogo
  Nara
  Wakayama
  Tottori
  Shimane
  Okayama
  Hiroshima
  Yamaguchi
  Tokushima
  Kagawa
  Ehime
  Kochi
  Fukuoka
  Saga
  Nagasaki
  Kumamoto
  Oita
  Miyazaki
  Kagoshima
  Okinawa
  Korea
  China
  Thailand
  United Kingdom
  Germany
  Switzerland
  France
  Belgium
  Netherlands
  Sweden
  Norway
  United States of America
-
The Institute for Solid State Physics Library. The University of Tokyo.図書室
:Berlin428.1:E117230026416
Note
Includes index
Description and Table of Contents
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 Role and limitations of simplified models.- 1.5 Simplified models and model Hamiltonians.- 1.6 Atoms in molecules and electronegativities.- 1.6.1 Electronegativity in the VB method.- 1.6.2 Valence state concept.- 1.6.3 Hybridization 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.- 2.1.1 Second quantization formalism.- 2.1.2 Many-electron basis: implications of limited Cl.- 2.2 Model Hamiltonians.- 2.2.1 Non-interacting electrons.- 2.2.2 Intermediate models.- 2.2.3 The pairing theorem.- 2.3 Matrix formalism. Inclusion of overlap.- 2.3.1 The orbital bases and one-electron operators.- 2.3.2 Linear transformations.- 2.3.3 Creation-annihilation operators and the Hamiltonian.- 2.3.4 Eigenvalue equation for H?.- 2.4 The spectral decomposition of the Hamiltonian and effective potentials.- 2.4.1 The Spectral resolution and projection operators.- 2.4.2 Durand's effective Hamiltonians.- 2.4.3 Effective Hamiltonians and pseudopotentials.- 3. One-electron schemes.- 3.1 Huckel-type methods.- 3.2 A 'naive' method for ? electrons.- 3.2.1 Inductive effect and atomic parameters.- 3.2.2 A one-electron Hamiltonian for localized bonds.- 3.2.3 Atomic parameters and the electronegativities of atoms in situ.- 3.2.4 Numerical details.- 3.2.5 Critical comments.- 3.3 The Huckel method for all valence-electrons: The tight binding (TB) approach of solid-state physics.- 3.3.1 The nearest-neighbour approximation.- 3.3.2 The case of many orbitals per atom.- 3.3.3 Core repulsions. Applications.- 3.3.4 The Huckel method as a pseudopotential scheme.- 3.4 All-valence-electron treatments: The extended Huckel theory (EHT).- 3.4.1 Justification and limitations of EHT.- 3.4.2 Applications of the EH method.- 3.4.3 Systems with several heteroatoms: The parameter question.- 4. Simplified SCF one-electron schemes and beyond.- 4.1 The SCF Hamiltonian.- 4.1.1 A simplified form of the total Hamiltonian.- 4.1.2 The basis and the operator n?ls.- 4.1.3 The one-electron SCF Hamiltonian.- 4.2 Construction of non-SCF Hamiltonians.- 4.2.1 General expression.- 4.2.2 The Huckel model.- 4.2.3 Determination of R(Math).- 4.2.4 Analysis of H?eff: The AO basis.- 4.2.5 SCF methods as independent-particle models.- 4.3 Many-electron models and their SCF version.- 4.3.1 Hubbard and Anderson Hamiltonian.- 4.3.2 Interaction between an atom and a solid.- 4.3.3 Average occupation number.- 4.4 Methods with iterative determination of atomic parameters.- 4.4.1 The in situ atomic orbital energy.- 4.4.2 Models based on equation (4.4.1).- 4.5 The PPP method and its extensions (CNDO family).- 4.5.1 The PPP method.- 4.5.2 All-valence PPP (NDO) methods.- 4.5.3 Applications of NDO methods: Hoffmann-Heilbrunner 'through-space' and 'through-bond' interactions.- 4.5.4 Applications of NDO method to polymers and crystals.- 4.5.5 Critique of NDO procedures.- 4.6 A general form of all valence SCF methods: The SCF extended-Huckel method.- 4.6.1 Expression of two-electron integrals.- 4.5.2 Core Hamiltonian matrix,.- 4.6.3 Calculation of matrix element of H?eff.- 4.6.4 Model Hamiltonian.- 4.7 Beyond one-electron schemes. Correlation, PCILO method excited states.- 4.7.1 Model Hamiltonians and configuration interaction.- 4.7.2 Semiempirical PCILO method.- 4.7.3 Applications of PCILO method.- 4.7.4 Calculations on excited states.- 4.8 A case study in semiempirical computations: Molecular force fields.- 4.8.1 Experimental material.- 4.8.2 Theoretical approaches.- 4.8.3 Force constant in tt electron-theories.- 4.9 Limitations of semiempirical and limited-basis methods: The N2O4 molecule.- 5. The basis problem.- 5.1 MVAO basis.- 5.1.1 Localization: A specific example.- 5.1.2 Localization and overlap.- 5.1.3 Hybridization and localization.- 5.2 Non-orthogonality.- 5.2.1 The Hiickel method in a nonorthogonal basis.- 5.2.2 Non-orthogonality catastrophe and n.n.a.- 5.2.3 Block factorization of the overlap matrix.- 5.3 General orbital bases.- 5.3.1 Transformation of basis and EH method.- 5.3.2 Basis and parameter problem.- 5.4 ?-Electron models and the ?-? separation.- 5.4.1 ?-Electrons or ?-orbitals?.- 5.4.2 Many electron aspects of the ?-? separation.- 5.4.3 An application of ?-electron schemes: Azulene.- 5.5 Basis problem in solid-state physics.- 5.5.1 Completeness and equivalence.- 5.5.2 OPW method.- 5.5.3 APW method, X? method, and related approaches.- 5.6 Metal-metal bond and the X? method.- 5.6.1 Metal-metal bond.- 5.6.2 Bond lengths.- 5.6.3 Theoretical treatments of metal-metal bonds.- 5.7 Reliability of computations and choice of the orbital basis.- 5.7.1 ZDO assumptions.- 5.7.2 Ab-initio methods as semiempirical methods.- 5.8 A comment on the use of group theory in calculations on molecules and aggregates of atoms.
by "Nielsen BookData"