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Theoretical study of electronic and geometric structures of a series of lanthanide trihalides LnX3 (Ln=La–Lu; X=Cl, F)

✍ Scribed by Takashi Tsuchiya; Tetsuya Taketsugu; Haruyuki Nakano; Kimihiko Hirao


Book ID
111873995
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
322 KB
Volume
461-462
Category
Article
ISSN
0166-1280

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A relativistic effective core potential
✍ Giuseppe Lanza; Ignazio L. Fragalà 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 467 KB

The equilibrium geometries and harmonic vibrational frequencies of some lanthanide trihalides LnX 3 (Ln ~ Gd, Lu; X -= F, CI) have been investigated using ab initio relativistic effective core potential Hartree-Fock, complete active space multiconfigurationai self-consistent field and second-order M