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000032923 084__ $$2WoS$$aOptics
000032923 084__ $$2WoS$$aPhysics, Atomic, Molecular & Chemical
000032923 1001_ $$0P:(DE-HGF)0$$aWirtz, L.$$b0
000032923 245__ $$aPotential-energy surfaces for charge exchange between singly charged ions and a LiF surface
000032923 260__ $$aCollege Park, Md.$$bAPS$$c2003
000032923 264_1 $$2Crossref$$3online$$bAmerican Physical Society (APS)$$c2003-09-23
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000032923 440_0 $$04918$$aPhysical Review A$$v68$$x0556-2791
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000032923 520__ $$aWe analyze the adiabatic potential-energy surfaces relevant for neutralization of singly charged ions in slow vertical incidence onto a lithium fluoride surface. The surface is represented by a cluster of varying size augmented by point charges of alternating sign in order to include the proper Madelung potential of the ionic crystal. Our calculation proceeds on the multiconfiguration self-consistent-field and multireference configuration-interaction levels. Size-consistency corrections based on the Davidson correction and multireference averaged quadratic coupled cluster methods are included as well. We emphasize the importance of a proper treatment of electron correlation signifying the polarization of the surrounding cluster environment in ab initio calculations of charge transfer at surfaces. From the topology of the surfaces, in particular the existence or absence of avoided crossings (or, more generally, conical intersections), qualitative predictions for the neutralization process can be made. The comparative analysis of potential curves for H+, C+, S+, and Ne+ projectiles provides an explanation for the recently observed threshold behavior for potential sputtering.
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000032923 7001_ $$0P:(DE-HGF)0$$aBurgdorfer, J.$$b1
000032923 7001_ $$0P:(DE-HGF)0$$aDallos, M.$$b2
000032923 7001_ $$0P:(DE-Juel1)132204$$aMüller, T.$$b3$$uFZJ
000032923 7001_ $$0P:(DE-HGF)0$$aLischka, H.$$b4
000032923 77318 $$2Crossref$$3journal-article$$a10.1103/physreva.68.032902$$bAmerican Physical Society (APS)$$d2003-09-23$$n3$$p032902$$tPhysical Review A$$v68$$x1050-2947$$y2003
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000032923 8567_ $$uhttp://hdl.handle.net/2128/2218$$uhttp://dx.doi.org/10.1103/PhysRevA.68.032902
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