Examples of the Study of Polyatomic Molecules
As far as quantum chemical studies of the electronic structure of molecules are concerned, modern techniques focus attention on semiempirical and nonempirical methods, in which all the valence electrons (CNDO-type methods) or all the electrons in general (“ab initio” methods) are explicitly considered. The semiempirical methods are rather easily applicable, but they sometimes fail quantitatively or even qualitatively, their chief.disadvantage being the limited region of application of the individual versions of the SCF method. It is evident, however, that there is a great number of problems in chemistry that can be successfully studied using simple empirical methods considering all the valence electrons or only the π electrons.
KeywordsValence Electron Orbital Energy Covalent Crystal Benzenoid Hydrocarbon Molecular Diagram
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- 1.Coulson C. A.: Valence. Clarendon Press, Oxford 1952.Google Scholar
- 2.Kittel C.: Introduction to Solid State Physics. Wiley, New York 1956.Google Scholar
- 5.Craig D.P.: Theoretical Organic Chemistry. Butterworths, London 1959, p. 20.Google Scholar
- 9.Kouteckÿ J., Paldus J.: Collect. Czech. Chem. Commun. 27, 599 (1962).Google Scholar
- 10.Pullman B., Pullman A.: Quantum Biochemistry. Interscience, New York 1963.Google Scholar
- 11.Pullman B., Weissbluth M. (ed.): Molecular Biophysics. Academic Press. New York 1965.Google Scholar
- 12.Pullman B. (ed.): Environmental Effects on Molecular Structure and Properties. D. Reidel, Dordrecht 1976. (8-th volume of Jerusalem Symposia on Quantum Chemistry and Biochemistry; cf. also other volumes)Google Scholar