Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/77543
Type: Artigo de periódico
Title: TRANSFERABILITY OF LOCAL-DENSITY NORM-CONSERVING PSEUDOPOTENTIALS TO ELECTRON-MOLECULE-COLLISION CALCULATIONS
Author: BETTEGA, MHF
FERREIRA, LG
LIMA, MAP
Abstract: We present an application of pseudopotentials to ab initio calculations of elastic and electronically inelastic electron-molecule-collision cross sections. We use the Schwinger multichannel method (SMC) implemented with the local-density norm-conserving pseudopotentials of Bachelet, Hammann, and Schluter [Phys. Rev. B 26, 4199 (1982)]. In our procedure, the core electrons and protons axe replaced by the nonlocal but single-particle pseudopotential and the valence electrons are treated in a many-body framework, as in the SMC method. Our calculated integral and differential cross sections are in very good agreement with previous all-electron calculations.
Country: EUA
Editor: American Physical Soc
Rights: aberto
Identifier DOI: 10.1103/PhysRevA.47.1111
Date Issue: 1993
Appears in Collections:Unicamp - Artigos e Outros Documentos

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