Bulletin of the Korean Chemical Society

  • 제24권6호
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  • Pages.859-863
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  • 2003
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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Theoretical Study of Positronium Atoms Using Frozen Gaussian-type Geminals

  • 발행 : 2003.06.20
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초록

We report on the theoretical positron affinities of closed-shell atomic anions. The second-order many-body perturbation theory is applied taking the positron-electron interaction as a perturbation. The corrections for the complete basis set effects to the second order affinity are calculated based on the variational and nonvariational energy functionals of explicitly correlated geminals. It is shown that the explicitly correlated methods accelerate the convergence of the expansion significantly giving the account of the cusp behavior outside the orbital space.

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참고문헌

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