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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 24, Number 6
BKCSDE 24(6)
June 20, 2003

Title	Theoretical Study of Positronium Atoms Using Frozen Gaussian-type Geminals
Author	Akio Takatsuka, Seiichiro Ten-no
Keywords	Gaussian-type geminals, Positron affinity, Explicitly correlated MBPT2
Abstract	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.
Page	859 - 863
Full Text	PDF

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