Abinitiocalculation of lsqb;OHminus;;e+rsqb; system with consideration of electron correlation effect

摘要

Abinitiocalculations are made to examine theoretically the possibility of stable existence of lsqb;OHminus;;e+rsqb; system. Diffuse functions are added to the conventional 6hyphen;31G basis set, considering the wide spread of positron orbital. Moreover, the Moslash;llerndash;Plesset perturbation of the second order is calculated to take the electron correlation into account. These two improvements are found to be very effective for the stable existence of the system. The positron affinity of OHminus;is computed to be 4.9 eV, and the binding energy of positronium to OH as 0.7 eV which is in good agreement with experimental estimate.