How good is Koopmans' approximation? G2(MP2) study of the vertical and adiabatic ionization potentials of some small molecules

Authors :: Maksic, Zvonimir B.
Vianello, Robert
Source :: Journal of Physical Chemistry A. July 11, 2002, Vol. 106 Issue 27, 6515-6520
Publication Year :: 2002
Abstract: The merits and limitations of Koopmans' approximation in estimating the vertical and adiabatic ionization potentials are examined. It is reported that serious discrepancies are found between the G2(MP2), G2, and G3 adiabatic ionization potentials AIDP for a series of molecules NHnF(sub 3-n) (n= 1-3) and the experimental data.

Subjects :: Hydrogen -- Research
Nitrogen -- Research
Fluorine -- Research
Ionization -- Research
Chemicals, plastics and rubber industries

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