Get 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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Chim. Acta 6, 159 (1966). 22) Pople, J. : ~. Chem. Soc. 37, $3 (1962). 2a) Amos, A. , Musher, ~. : J. Chem. Phys. 49, 2158 (1968). 24) Coulson, C. A. : Trans. ~ a r a d a y Soc. 38, 433 (1962). 2s) Lennard-~ones, ~. : Proc. ~oy. Soc. 4 202, 1, 14 (1949). 3~) Lennard-Jones, J. , Pople, J. : Proc. Roy. Soc. 4 202, 166 (19~0). 27) Hall, G. : Proc. Roy. Soc. (London) `4 ~02, 336 (1950). : Rev. Mod. Phys. 35, 457 (1963). a2) Foster, J. , Boys, S. : Rev. Mod. Phys. ~2, 300 (1960). , Ruedenberg, K. : in Q u a n t u m Theory o~ Atoms, Molecules and the Solid State, p.

34, 1232 (1961). 37 The a--z~ Separation and the Role ol Electron Correlation 45) Dewar, M. J. , Sabelli, N. : J. Phys. Chem. 66, 2310 (1962), 46) Griffith, J. : J. Chem. Phys. 36, 1689 (1962). 47) Coulson, C. , Sharma, C. : Proc. Roy. Soc. 4 272, 1 (1963). 4s) Saturno, A. , Joy, H. , Snyder, L. : J. Chem. Phys. 38, 2494 (1963). 49) Nesbet, R. : Phys. Rev. 155, 56 (1967). : Chem. Phys. Letters 1, 651 (1968). 51) Bcnder, C. : Phys. Rev. 183, 23 (1969). 52) Hermann, R. : J. Chem. Phys. 42, 1027 (1965).

8d, 540 (1962). Of course, the energy levels of the molecular orbitals are not identical with those of the AO's from which t h e y are constructed. To a first approximation, one m a y say t h a t the AO levels are split into bonding and antibomling (and possibly non-bonding) levels. Since a bonding is stronger the splitting of the a levels is supposed to be larger and the bonding and antibonding ~z levels should be closer to the zero-level t h a n the corresponding ~ levels. Actually, a n u m b e r of bonding ~ levels lie lower than bonding ~r levels, but there is no reason why all of them should lie below the bonding ~ levels.

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

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