W. Kutzelnigg, G. Del Re, G. Berthier's σ and π Electrons in Organic Compounds PDF

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

ISBN-10: 3540054731

ISBN-13: 9783540054733

ISBN-10: 3540366555

ISBN-13: 9783540366553

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5, 2657 (1966). 36) Moffitt, \ u Proc. Roy. Soc. (London) A 270, 245 (1951). 3~) Hurley, A. : Proc. Phys. Soc. (London), 68, 149 (1955); 69, 301 (1956). : Rev. Mod. Phys. 32, 370 (1960). : J. Chem. Phys. 2~, 568 (1953). , Parr, R. : J. Chem. Phys. 2~, 466, 767 (1959). : Theoret. Chim. Aeta 1, 327 (1963). : Acta Phys. Pol. 16, 257, 299 (1957). : Theoret. Chim. Acta 2, 134 (1964). 44) Dewar, M. J. , Hojvat, N. : J. Chem. Phys. 34, 1232 (1961). 37 The a--z~ Separation and the Role ol Electron Correlation 45) Dewar, M.

Res. Dev. ) (1965). , Lykos, P. : J. Chem. Phys. 38, 1447 (1963). , JafIg, H. : J. Am. Chem. Soc. 24, 540 (1962). 14) has to be treated in a more complicated way; among other things, the effective nuclear charge of the carbon atom in its neutral valence state should be rather different from the charge of its positive or negative ion. 14) is very much reduced. 4 eV. I t m a y be that the remaining difference with respect to the 10 eV of Pariser and Parr is due to vertical correlation energy. It is outside the scope of the present review to discuss further electron correlation in the case of ~ electrons.

Some Current Statements Concerning a and n Electrons In Chapt. 9. we have recalled how a and ~ orbitals can be defined in terms of a rigorous t h e o r y and w h a t the notions of a and ~ e l e c t r o n s actually mean. I n Chapt. 3 we have introduced the a - n separation and discussed its justification and limitations. If the a - n separation is valid, then an effective Hamiltonian for the ~ electrons can be constructed into which the a electrons enter only via the effective potential created b y their charge distribution.

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

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