Multireference configuration interaction calculations for complexes of positronium and B, C, N, and O atoms |
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Authors: | Shiro L Saito |
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Institution: | (1) Faculty of Liberal Arts, Chukyo University, Toyota 470-0393, Japan |
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Abstract: | Positronium (Ps) binding energies for complexes of Ps and atoms with open shell electrons, PsX (X=B, C, N, and O), are calculated using the multireference singly and doubly excited configuration interaction (MRSDCI) method.
The effectiveness of this method for the complexes is verified. The MRSDCI calculations are carried out with a frozen-core
approximation so as to incorporate only the most important valence correlation effects. Many-body correlation effects and
contributions from higher angular momentum orbitals are estimated by extrapolation techniques. The resulting Ps binding energies
agree well with the results of diffusion Monte Carlo simulations by Bressanini et al. (Phys Rev A 57:1678,1998) and by Jiang
and Schrader (J Chem Phys 109:9430,1998). For PsO the Ps binding energy obtained by Jiang and Schrader is about 1.8 times
larger than that of Bressanini et al.; the present calculated value is close to that of Jiang and Schrader. |
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Keywords: | Positron-atom complex PsB-PsO MRSDCI Positronium binding energy Positron ionization energy |
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