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Ab Initio Calculation of Interatomic Potentials in Ga-Stabilized δ-Pu Alloys

✍ Scribed by Li Rusong; He Bin; Zhang Quanhu


Book ID
108499487
Publisher
Elsevier
Year
2011
Weight
331 KB
Volume
40
Category
Article
ISSN
1875-5372

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Ab initio SCF calculations on the potent
✍ Birgit Müller; Matthias Schüler; Joachim Reinhold 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 395 KB

Pseudopotential ab initio calculations at the SCF level have ken performed on the potential surface of H,P-H-X (X = F, Cl, Br, I) and (CH&P-H-I. In all cases a minimum structure results corresponding to a hydrogen bond complex. For the system with the stronger basic trimethylphosphine, a second mini