σ and π Electrons in Organic Compounds by W. Kutzelnigg, G. Del Re, G. Berthier

By W. Kutzelnigg, G. Del Re, G. Berthier

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Rev. 36, 57 (1930). 4) Griffith, M. : J. Chem. Phys. dT, 4494 (1967). , Stevens, R. , Lipscomb, W. : J. Chem. Phys. 51, 5229 (1969). ~) Van Vleck, J. : J. Chem. Phys. 2, 20 (1934). 55 Specific Properties of a a n d z~ Electrons 7) Mulliken, R. S. : J. Chem. Phys. 2, 782 (1934). , Skinner, H. A. : J. Inorg. Nucl. Chem. 24, 937 (1962). , Jaffa, H. : J. Am. Chem. Soc. 84, 540 (1962). 10) Denbigh, K. : Trans. F a r a d a y Soc. 36, 936 (1940). : J. Chem. Phys. 46, 1426 (1967). 12) Wilkins, R. , Taylor, It.

Chem. Phys. 36, 3198 (1962). 8) Harris, R. : J. Chem. Phys. 47, 3967 (1967). 9) Dewar, M. J. : Yicv. Mod. Phys. 35, 586 (1963). 10) McConnell, H. , Chesnut, D. : J. Chem. Phys. 28, 107 (1958). , Dearman, H. , McConnell, H. M. : J. Chem. Phys. 32, t 7 6 (1960). a~) McLachlan, A. , Dearman, H. , Lefebvre, R. : J. Chem. Phys. 3,3, 65 (1960). 13) Colpa, J. , Bolton, J. : Mol. Phys. 6, 273 (1963). , Nordio, P. , Pavan, M. V. : Theoret. Chim. Acta l, 404 (1963). , Sutcliffe, t3. : Mol. Phys. 6, 493 (1963).

Pariser and Parr 3~,~0) proposed an a m e n d m e n t to the ~ electron theory which was justified on somewhat similar lines. Here, we are concerned only with one aspect of the Pariser-Parr theory, namely the reduction of the Coulomb repulsion energies of electrons. In order to reproduce the spectra of ~ electron systems, one is forced (among other factors) to reduce the 'one-center electron repulsion integrals' of the carbon atom ~'1~ to about 10 eV, whereas the theoretical value calculated b y taking for the orbital ~ a Slater ~p~ orbital is 17 eV.

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