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Progress in Theoretical Organic Chemistry, Volume I: Theory and Practice of MO Calculations on Organic Molecules covers the theories, models, and applications of MO calculations. The book is comprised of 15 chapters that are organized into five sections. The first section provides an introductory discourse. The second section covers the theory of closed electronic shells, while the third section tackles the theory of open electronic shells. The practical aspects of MO computations and the formalisms of Roothaan’s SCF theories are also presented in the book. The text will be of great interest to organic chemists whose work involves the utilization of MO calculations on organic molecules.
I Introductory Remarks
II Mathematical Introduction
III Quantum Mechanical Background
B. Theory of Closed Electronic Shells
IV Non-Empirical or Hartree-Fock MO Theory
V Semi-Empirical MO Theories
VI Excited and Ionized States in the Framework of Closed Shell MO Theories
VII Hybrid Atomic Orbitals (HAO) and Localized Molecular Orbitals (LMO)
VIII Limitations of Molecular Orbital Theories
IX Applications of MO Theory to Closed Shell Problems
C. Theory of Open Electronic Shells
X Open Shell SCF Theories
XI Limitations and Applications of Open Shell SCF Theories
D. Practical aspects of MO Computations
XII Basis Sets for Molecular Orbital Calculations
XIII Information on Selected Computer Programs
XIV Closing Remarks
XV Detailed Formalisms of Roothaanfs SCF Theories
- No. of pages:
- © Elsevier 1976
- 1st January 1976
- eBook ISBN:
Department of Chemistry, University of Toronto, Ont., Canada
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