CJCU

Chem. J. Chinese Universities ›› 1993, Vol. 14 ›› Issue (3): 372.

• Articles • Previous Articles     Next Articles

One-electron Properties of Pyridine, Benzene, Pyrazine, Pyrrole, and Imidazole

WANG Yi1, SUN Jia-Zhong2   

  1. 1. Institute of Applied Physics and Computational Mathematics, Beijing, 100088;
    2. Institute of Theoretical Chemistry, Jilin University, Changchun
  • Received:1992-01-22 Revised:1992-12-29 Online:1993-03-24 Published:1993-03-24

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Abstract: The one-electron properties- (a) the second moments of the molecular charge distribution <x2>, <y2>, and <z2> ; (b) the charge density distribution about the atomic nuclei δ; (c) the expection value <r-1>; (d) the dipole moment μ; (e) quadrupole moment θ, of pyridine, benzene, pyrazine, pyrrole, and imidazole are recalculated with the one-electron wave functions of the improved SCF-Xα-SWmethod.The Charge-Partitioning Approximation of Case et al.has been used in the calculation.Some improvements in the calculational results, relative to the original SCF-Xα-SWmethod, have been obtained.

Key words: One-electron property, SCF-Xα-SW method, Planar organic molecule

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