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AB initio effective spin—orbit operators for use in atomic and molecular structure calculations. Results for carbon and silicon

✍ Scribed by Walter J. Stevens; Morris Krauss


Book ID
107732995
Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
363 KB
Volume
86
Category
Article
ISSN
0009-2614

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📜 SIMILAR VOLUMES


Fe and Ni AB initio effective potentials
✍ C.F. Melius; B.D. Olafson; W.A. Goddard III 📂 Article 📅 1974 🏛 Elsevier Science 🌐 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