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Theoretica chimica acta

, Volume 49, Issue 2, pp 115–122 | Cite as

Eine Variante des CNDO-Verfahrens unter Einbeziehung vond-Funktionen

  • Peter Scharfenberg
Original Investigations

A variant of the CNDO-method includingd-functions

Abstract

A modified handling of thed-functions within the CNDO framework is presented. No change of the (CNDO/2) atomic parameters is necessary from sodium to iodine. One-centre kinetic energy contributions to the core-matrix elements are introduced explicitly. The calculation of dipole moments and equilibrium geometries (estimated with the aid of analytically calculated gradients of the molecular energy) of 45 molecules gives good results,sp- andspd-CNDO/2 have been applied for comparison. Some examples are presented, where the shortcomings of the conventional CNDO/2 are no longer present. A qualitatively accurate picture of the dipole moments of X-Y-molecules (X: Halogen; Y: Hydrogen, Halogen, Alkyl-) is achieved.

Key words

CNDO method, special variant of ∼, includingd-functions 

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Copyright information

© Springer-Verlag 1978

Authors and Affiliations

  • Peter Scharfenberg
    • 1
  1. 1.Institut für Wirkstofforschung der Akademie der Wissenschaften der DDRBerlin-Friedrichsfelde

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