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Fe and Ni AB initio effective potentials for use in molecular calculations

✍ Scribed by C.F. Melius; B.D. Olafson; W.A. Goddard III

Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
667 KB
Volume
28
Category
Article
ISSN
0009-2614

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✦ Synopsis

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+ mokculc.

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