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.
|Published in:||Theoretical Chemistry Accounts : Theory, Computation, and Modeling, Vol. 52, No. 2 (1979), p. 103-111|
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