Abstract
Vertical ionization potentials (VIP) of hydrogen persulfide are calculated by perturbation corrections to Koopmans' theorem and its conformation is studied on the basis of the calculated VIP and the computed total energy. Both approaches give the observed skew conformation. The calculated VIP, based on the most reliable estimate, compare well with the experimental photoelectron spectrum with an average absolute deviation of 0.1 eV. The lone pair—lone pair interactions are also investigated.
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