Calculation of vertical ionization potentials of ketene by perturbation corrections to Koopmans' theorem

1978 ◽  
Vol 50 (2) ◽  
pp. 181-184 ◽  
Author(s):  
D. P. Chong
Keyword(s):  
Ionization Potentials ◽  
Koopmans Theorem ◽  
Vertical Ionization Potentials

Calculation of vertical ionization potentials of hydrogen peroxide by perturbation corrections to Koopmans' theorem

1983 ◽  
Vol 61 (3) ◽  
pp. 550-552 ◽  
Author(s):  
Tsutomu Minato ◽  
Delano P. Chong
Keyword(s):  
Hydrogen Peroxide ◽  
Lone Pair ◽  
Ionization Potentials ◽  
Koopmans Theorem ◽  
Vertical Ionization Potentials ◽  
Lone Pair Interactions ◽  
Pair Interactions

Vertical ionization potentials (VIP's) of hydrogen peroxide are calculated by perturbation corrections to Koopmans' theorem and its conformation is investigated on the basis of the calculated VIP's. The calculated VIP's compare well with the observed values. The analysis based on the VIP's gives a reasonable conformation, although the energy-optimizing procedure cannot reproduce the skew conformation. The lone pair – lone pair interactions are also discussed.

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