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The structure of e+LiH

Mitroy, Jim and Ryzhikh, G. G. (2000). The structure of e+LiH. Journal of Physics B: Atomic, Molecular and Optical Physics,33(18):3495-3506.

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Title The structure of e+LiH
Author Mitroy, Jim
Ryzhikh, G. G.
Journal Name Journal of Physics B: Atomic, Molecular and Optical Physics
Publication Date 2000
Volume Number 33
Issue Number 18
ISSN 0953-4075   (check CDU catalogue  open catalogue search in new window)
Start Page 3495
End Page 3506
Total Pages 12
Place of Publication Bristol, UK
Publisher IOP Publishing
HERDC Category C1 - Journal Article (DEST)
Abstract The stochastic variational method (SVM) has been used to confirm the prediction of a quantum Monte Carlo (QMC) calculation (Bressanini et al 1998 J. Chem. Phys. 109 1716) that a positron can be bound to the lithium hydride molecule (LiH). The adiabatic approximation was not made and the nuclear motion was explicitly included in the calculation. A completely ab initio calculation gave a positron binding energy of 0.613 eV and constitutes an explicit demonstration of binding not restricted to the Born-Oppenheimer approximation. The fixed-core variant of the SVM was also used with a Li+ 1s2 core. The positron binding energy in the fixed-core SVM was 0.909 eV, which is approximately the same as that previously reported in the QMC calculation. The mean inter-nuclear radius was 3.96 a0 and the 2γ annihilation rate of the e+LiH ground state was 1.64×109 s-1.
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Created: Fri, 12 Sep 2008, 08:35:25 CST by Administrator