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MS Xα and LCAO Xα calculations of ionization potentials. A comparison with Koopmans' theorem and accurate calculations

✍ Scribed by Giancarlo De Alti; Piero Decleva; Adriana Lisini


Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
814 KB
Volume
76
Category
Article
ISSN
0301-0104

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The ionization energies of core and valence electrons of MCI, (where M = Ti, Zr and Hf )-type complexes have now been calculated using the MS Xol method and comparison made with previously calculated values and experimental values reported earlier. This method helps to predict the ionization energie