The CNDO approximation in the Green's function method for VIP calculation

Abstract By introducing a CNDO adapted approximation into an appropriate irreducible interaction part a simple formula for calculation of vertical ionization potentials (VIP's) is derived. The method is applied to the molecules F2, HF, C2F4, CH2F2, BF3, CH3F, CF4.

Bibliographic Details
Published in:Theoretical chemistry accounts : theory, computation, and modeling, Vol. 52 (1979), p. 103-111
Other Involved Persons: Liegener, Christoph -Maria ; Scherz, Udo
Format: electronic Article
Item Description:Copyright: Copyright 1979 Springer-Verlag
Physical Description:Online-Ressource
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