The CNDO approximation in the Green's function method for VIP calculation |
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| Authors: | Christoph -Maria Liegener Udo Scherz |
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| Institution: | (1) Institut für Theoretische Physik der Technischen Universität Berlin, Hardenbergstra e 4-5/IV, 1000 Berlin 12 |
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| 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. |
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| Keywords: | Green's functions VIP Calculation |
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