New PDF release: σ and π Electrons in Organic Compounds

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

ISBN-10: 3540054731

ISBN-13: 9783540054733

ISBN-10: 3540366555

ISBN-13: 9783540366553

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0 6 1 . 3 2 1 . 43 1 . 1 0 1 . 4 2 1 . 92 2729 2358 1257 1433 4469 750 892 1405 4139 1) SCF calculations with large optimized basis of SIater orbitals. 2) SCF culculations with multi-determinantwave functions including double excitations from valence molecular orbitals. , Wahl, A. : J. Chem. Phys. 47, 2934 (1967). b) Cade, P. , Sales, K. , Wahl, A.. : J. Chem. Phys. 44, 1973 (1966). e) Cade, P. , Huo, W. : J. Chem. Phys. 47, 614 (1967). E l e c t r o n correlation p r o b a b l y also plays a n i m p o r t a n t role i n the t h e o r y of u n s a t u r a t e d or conjugated organic molecules.

U. u. u. from the interaction with the first two ~ orbitals. 0029. u. if a-type orbitals only are used in Eq. 11) (the so-called 'a limit') or E = - - 1 . u. if ~ orbitals are included. g. 24)). In the independent particle model, the position coordinates Xl, Yl, Zl of one electron and those x2, y2, z2 of the other electron are completely independent of each other: there is no correlation. F r o m the configuration interaction function constructed from a orbitals only, one finds that the two ~ coordinates, ~vhich are perpendicular to the molecular plane, are still independent, whereas the probability for Yl to be close to y2 and Zl to be close to z2 is considerably reduced; this result can be considered as an effect of 'horizontal' correlation (the electrons t r y to avoid each other horizontally).

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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