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Zum Formalismus der LCPO-MO-Methode

Concerning the formalism of the LCPO-MO-method

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Abstract

Based on the combination ofPars-Orbitals (PO) the LCPO-MO-Method has been described for the quantum chemical treatment of large molecules which are divided in reasonable fragments. The secular matrix constructed from the Eigenvalues and parameters of the molecular fragments has a characteristic block-form. The dimension of the secularproblem can be reduced and depends on the used approximations. The resulting method is demonstrated for naphthalene.

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Herrn Professor Dr.O. E. Polansky zu seinem 60. Geburtstag gewidmet.

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Mientus, W., Haberditzl, W. & Bartel, H. Zum Formalismus der LCPO-MO-Methode. Monatshefte für Chemie 110, 351–363 (1979). https://doi.org/10.1007/BF00911923

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Keywords

  • Linearcombination
  • Pars orbitals
  • Pars orbitals
  • Secular problems, dimension