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

Tsutomu Minato | Zendy; Delano P. Chong | Zendy

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

Author(s) -

Tsutomu Minato,

Delano P. Chong

Publication year - 1983

Publication title -

canadian journal of chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.323

H-Index - 68

eISSN - 1480-3291

pISSN - 0008-4042

DOI - 10.1139/v83-096

Subject(s) - chemistry , ionization , lone pair , perturbation (astronomy) , hydrogen peroxide , perturbation theory (quantum mechanics) , computational chemistry , atomic physics , ionization energy , thermodynamics , ion , quantum mechanics , physics , molecule , organic chemistry

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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