Semiempirical Methods of Electronic Structure Calculation [E-Book] : Part A: Techniques / edited by Gerald A. Segal.
If one reflects upon the range of chemical problems accessible to the current quantum theoretical methods for calculations on the electronic structure of molecules, one is immediately struck by the rather narrow limits imposed by economic and numerical feasibility. Most of the systems with which exp...
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Full text |
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Personal Name(s): | Segal, Gerald A., editor |
Imprint: |
Boston, MA :
Springer,
1977
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Physical Description: |
XVII, 274 p. online resource. |
Note: |
englisch |
ISBN: |
9781468425567 |
DOI: |
10.1007/978-1-4684-2556-7 |
Series Title: |
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Modern Theoretical Chemistry ;
7 |
Subject (LOC): |
- 1. Hückel Theory and Topology
- 1. Introduction
- 2. Equivalence between Hiickel Theory and the Graph Spectral Theory of Conjugated Molecules
- 3. Two-Color Problem in Hiickel Theory
- 4. Relationship between the Topology of Conjugated Systems and Their Corresponding Characteristic Polynomials
- 5. Topological Formulas for Hiickel Energy and ?-Resonance Energy
- 6. Conclusions
- References
- 2. The Neglect-of-Differential-Overlap Methods of Molecular Orbital Theory
- 1. Background
- 2. The NDO Methods
- References
- 3. The PCILO Method
- 1. Main Features of the PCILO Method
- 2. Derivation of the PCILO-CNDO Energy Contributions
- 3. Efficiency and Limits of the Method; Applications and Extensions
- 4. Concluding Remarks
- References
- 4. The X? Method
- 1. Introduction
- 2. Derivation of the Equations
- 3. Applications of the Method
- 4. Comparison with Other Methods
- References
- 5. The Consistent Force Field and Its Quantum Mechanical Extension
- 1. Introduction
- 2. Empirical Potential Functions
- 3. The Consistent Force Field (CFF) Method
- 4. Quantum Mechanical Extension of the CFF Method to Ground and Excited States of Conjugated Molecules
- 5. Applications
- 6. Concluding Remarks
- References
- 6. Diatomics-in-Molecules
- 1. Introduction
- 2. Formulationof the Method
- 3. Application of the Method
- 4. Assessmentof the Method
- 5. Properties Other Than Energy
- 6. Polyatomics-in-Molecules
- 7. Conclusions
- References
- 7. Theoretical Basis for Semiempirical Theories
- 1. Introduction
- 2. Semiempirical Theories: Background
- 3. The True Effective Valence Shell Hamiltonian
- 4. Extraction of True Parameters
- 5. Approximate Evaluation of True Parameters
- 6. Model Pseudopotentials
- 7. Discussion
- References
- Author Index
- Molecule Index.