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Chemical Reactions

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Quantum Chemistry

Abstract

In the previous chapters we dealt with the characterization of ground-state molecules. The examples presented amply demonstrated that the structures of these molecules can now be routinely determined to a high accuracy with the help of quantum chemistry. In many cases, we can evaluate the quality of the calculated results by comparing them with experimental data.

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Suggested Reading

  • Atkins, P. G., Physical Chemistry, 6th edn, Oxford Univ. Press, Oxford, 1998. This is the best introduction to the theory of chemical reactions.

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  • Bernardi, E, and M. A. Robb, Adv. Chem. Phys, 67, 249–285 (1987). This is an excellent survey of theory and practice of transition structure computations.

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  • Brouard, M. Reaction Dynamics. Oxford Univ. Press, Oxford, 1998. This book provides a concise account of the dynamics and kinetics of elementary reactions in the gas phase, while emphazing the relationship between thermal rate coefficients and the microscopic mechanisms of chemical reactions.

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  • Halevi, E. A., Orbital Symmetry and Reaction Mechanism. Springer-Verlag, Berlin, 1992. Discusses qualitative MO theory and its use in the physical organic chemistry.

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  • Hirst, D. M., A Computational Approach to Chemistry. Blackwell, Oxford, 1990. Provides a detailed treatment of modeling chemical reactions (Chapter 5) and of rate-constant calculations (Chapter 6).

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  • Levine, R. D., and R. B. Bernstein, Molecular Reaction Dynamics and Chemical Reactivity. Oxford Univ. Press, Oxford, 1987. This describes the molecular-level mechanism of elementary chemical reactions from basic physicochemical principles to modem research results.

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  • March, N. H., and J. E. Mucci, Chemical Physics of Free Molecules, Chapter 7, Plenum Press, New York, 1993. Discusses chemical reactions, dynamics, and laser spectroscopy.

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  • Michl, J., and V. Bonacic-Koutecky, Electronic Aspects of Organic Photochemistry. Wiley, New York, 1990. This is an important and clear textbook on the theory of photochemical reactions.

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  • Pross, A. Theoretical and Physical Principles of Organic Reactivity. Wiley, New York, 1995. This contains the key principles of physical organic chemistry.

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  • Schlegel, H. B., Adv. Chem. Phys, 67, 249–285 (1987). This is a good review of the algorithms to seek transition states.

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  • Schlegel, H. B., in New Theoretical Concepts for Understanding Organic Reactions. J. Bertran, ed. Kluwer, Dorrdrecht, 1989. Contains practical suggestions for locating transition states.

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© 1999 Springer Science+Business Media New York

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Veszprémi, T., Fehér, M. (1999). Chemical Reactions. In: Quantum Chemistry. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-4189-9_14

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  • DOI: https://doi.org/10.1007/978-1-4615-4189-9_14

  • Publisher Name: Springer, Boston, MA

  • Print ISBN: 978-1-4613-6879-3

  • Online ISBN: 978-1-4615-4189-9

  • eBook Packages: Springer Book Archive

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