Fe and Ni AB initio effective potentials
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C.F. Melius; B.D. Olafson; W.A. Goddard III
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Article
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1974
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Elsevier Science
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English
⚖ 667 KB
We present effective potentials to rephce the Ar core electrons of Fe md Ni: These effective poten;'irs are obtained from ab initio ground state wavefunctions of Fe and Ni and are tested by comparing tith ab initio SCF c&ulations far excited states of Fe, Fe+, Fc"+,'F?, Ni, Ni+, Ni2+, and the FcH+ m