Molecular Orbital Calculations Using Chemical Graph Theory
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Molecular Orbital Calculations Using Chemical Graph Theory

Molecular Orbital Calculations Using Chemical Graph Theory


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About the Book

This text is directed toward senior undergraduate and beginning graduate students as well as practicing chemists. It provides conceptual tools for understanding chemical phenomena with HMO theory. The author demonstrates that one can use graph theory to streamline HMO calculations without the aid of group theory or computer programmes. The merging of graph theory and chemical theory is intuitive to chemists. Chemical graph theory provides simple descriptive interpretations of complicated quantum mechanical calculations. The author provides practical applications on numerous HMO energy levels (eigenvalues) and corresponding wave functions (eigenvectors).

Table of Contents:
1. Small Conjugated Polyenes.- 1.1 Introduction.- 1.2 Hückel Molecular Orbital Calculations.- 1.3 Graph Theoretical Terminology.- 1.4 Determining Characteristic Polynomials.- 1.5 Determining Select Eigenvalues by Embedding.- 1.6 Eigenvectors.- 1.7 References.- 1.8 Problems.- 2. Decomposition of Molecules with n-Fold Symmetry.- 2.1 Introduction.- 2.2 Decomposition of Molecules with 2-Fold Symmetry.- 2.3 Molecules with n-Fold Symmetry.- 2.4 References.- 2.5 Problems.- 3. Heterocyclic and Organometallic Molecules.- 3.1 Introduction.- 3.2 Heterocyclic and Related Molecules.- 3.3 Characteristic Polynomials of ?-Hydrocarbon-Iron Tricarbonyl Complexes.- 3.4 References.- 3.5 Problems.- 4. Large Conjugated Polyenes.- 4.1 Introduction.- 4.2 Molecular Orbital Solution of Buckminsterfullerene.- 4.3 MO Solution of 3-Fold Coronene Derivatives.- 4.4 Embedding of Benzenoid Hydrocarbons.- 4.5 References.- 4.6 Problems.- Appendix A. BASIC Program for Finding the Real Roots of a Monic Polynomial.- Compound Index.- General Index.


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Product Details
  • ISBN-13: 9783540561347
  • Publisher: Springer-Verlag Berlin and Heidelberg GmbH & Co. KG
  • Publisher Imprint: Springer-Verlag Berlin and Heidelberg GmbH & Co. K
  • Height: 235 mm
  • No of Pages: 115
  • Returnable: Y
  • ISBN-10: 354056134X
  • Publisher Date: 19 May 1993
  • Binding: Paperback
  • Language: English
  • Returnable: N
  • Width: 155 mm


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Molecular Orbital Calculations Using Chemical Graph Theory
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