Artículos de revistas
TRANSFERABILITY OF LOCAL-DENSITY NORM-CONSERVING PSEUDOPOTENTIALS TO ELECTRON-MOLECULE-COLLISION CALCULATIONS
Registro en:
Physical Review A. American Physical Soc, v. 47, n. 2, n. 1111, n. 1118, 1993.
1050-2947
WOS:A1993KV97900053
10.1103/PhysRevA.47.1111
Autor
BETTEGA, MHF
FERREIRA, LG
LIMA, MAP
Institución
Resumen
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. 47 2 1111 1118