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

ISBN-10: 3540054731

ISBN-13: 9783540054733

ISBN-10: 3540366555

ISBN-13: 9783540366553

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59 ~ Electron Calculations R e f e r e n c e s see p. g. 7) is the Coulomb repulsion integral for two n electrons described b y an atomic orbital Z~ 22~. If all the atoms P are of the same kind (for instance, if all of them are carbon atoms), it is not necessary to give W~ a numerical value in order to calculate the wave function of the n-electron system, because Wp is the same in all the diagonal matrix elements and can be taken as the origin of the energy scale. In the case of substituted molecules, one only needs to know the values of the different Wp's in comparison to the Wp of the carbon atom.

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. S. : J. Chem. Phys. 48, 4934 (1968). 13) Stevens, 1~. , Lipscomb, W. : J. Chem. Phys. 41, 184 (1964). 14) O'Hare, J. , Hurst, R. : J. Chem. Phys. 46, 2356 (1967). 16) McLean, A. , Yoshimine, M. : J. Chem. Phys. 46, 3682 (1967). is) Lefebvre, R. J. w . : Advan. Phys. Org. Chem. 3, 1 (1965). : E. Z. Physik 63, 245 (1930). 18) I)avies, P. : Trans.

J. Chem. Phys. 38, 2444 (1963). s0) Orloff, M. : J. Che~n. Phys. ,~3, 49 (1965). 61) Silverstone, It. , Joy, H. : J. Chem. Phys. 47, 1384 (1967). 38 Some C u r r e n t S t a t e m e n t s Concerning a alxd ~ E l e c t r o n s 4. 1. 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.

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

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