Theory and Practice of MO Calculations on Organic Molecules
- 1st Edition - February 17, 2016
- Author: I.G. Csizmadia
- Language: English
- Paperback ISBN:9 7 8 - 1 - 4 8 3 1 - 0 7 2 0 - 2
- eBook ISBN:9 7 8 - 1 - 4 8 3 1 - 0 0 8 6 - 9
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.… Read more
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.
A. Introduction I Introductory Remarks II Mathematical Introduction III Quantum Mechanical BackgroundB. 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 ProblemsC. Theory of Open Electronic Shells X Open Shell SCF Theories XI Limitations and Applications of Open Shell SCF TheoriesD. Practical aspects of MO Computations XII Basis Sets for Molecular Orbital Calculations XIII Information on Selected Computer Programs XIV Closing RemarksE. Appendix XV Detailed Formalisms of Roothaanfs SCF Theories
- Edition: 1
- Published: February 17, 2016
- Language: English
IC
I.G. Csizmadia
Affiliations and expertise
Department of Chemistry, University of Toronto, Ont., Canada