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

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, C2 F4, CH2 F2, BF3, CH3 F, CF4.

Bibliographic Details
Published in:Theoretical Chemistry Accounts : Theory, Computation, and Modeling, Vol. 52, No. 2 (1979), p. 103-111
Main Author: Liegener, -Maria
Other Involved Persons: Scherz, Udo
Format: electronic Article
Language:English
ISSN:1432-2234
Physical Description:Online-Ressource
DOI:10.1007/BF00634786
Subjects:
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