Configuration-interaction calculations of positron binding to group-II elements
نویسندگان
چکیده
منابع مشابه
Large-dimension configuration-interaction calculations of positron binding to the group-II atoms
The configuration-interaction CI method is applied to the calculation of the structures of a number of positron binding systems, including e+Be, e+Mg, e+Ca, and e+Sr. These calculations were carried out in orbital spaces containing about 200 electron and 200 positron orbitals up to =12. Despite the very large dimensions, the binding energy and annihilation rate converge slowly with , and the fi...
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The Configuration Interaction method is applied to investigate the possibility of positron binding to the metastable beryllium (1s22s2p 3Po) state. The largest calculation obtained an estimated energy that was unstable by 0.00014 Hartree with respect to the Ps + Be+(2s) lowest dissociation channel. It is likely that positron binding to parent states with non-zero angular momentum is inhibited b...
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A many-body theory approach developed by the authors [Phys. Rev. A 70 032720 (2004)] is applied to positron bound states and annihilation rates in atomic systems. Within the formalism, full account of virtual positronium (Ps) formation is made by summing the electron-positron ladder diagram series, thus enabling the theory to include all important many-body correlation effects in the positron p...
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Ammonium dinitramide (ADN) has been studied quantum chemically at the level of UB3LYP/6-31++G(d,p) in order to get some information about its behavior in the presence of some group II and III elements (viz., Be, Mg, B and Al). The results indicate that Be and Mg are being oxidized by AND, but B and Al are not. In the case of Be and Mg, the reduction of ADN is accompanied by the removal of NO2 m...
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We present a method for the direct generation of the lists of Ž . strings, suited for integral-driven full-CI FCI algorithms. This method generates the string lists each time they are used, and hence sensibly reduces the memory requirements, compared to our previous method that precalculates the lists. It was also extended to permit a truncation of the string space, according to the level of ex...
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ژورنال
عنوان ژورنال: Physical Review A
سال: 2002
ISSN: 1050-2947,1094-1622
DOI: 10.1103/physreva.65.062505