The MTXαR method: a semi-empirical version of the multiple scattering Xα scheme with application to Li2
✍ Scribed by Daniel D. Konowalow; Marcy E. Rosenkrantz
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- English
- Weight
- 391 KB
- Volume
- 44
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
We propose a new method for determining the 01 parameter for USC in the multiple scattering Xa method based on molecular rather than atomic considerations. Such an CY value for lithium h.rs been obtained by requiring agreement between the calcul~tcd .rnd cxpcrimental values of the minimum in the Liz potential curve. USC of such a molecular value of QR yieIds a potential curve all of whose features are in substantially better agreement with experiment than those obtained with the standard "atomic" (Y value. The desirable aspects of the original MSXu scheme including the muffin-tin potential approximation arc retained in the present MTXQR version.