𝔖 Bobbio Scriptorium
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O interstitial energetics in Ti from ab initio calculations

✍ Scribed by I. Lado-Touriño; F. Tsobnang


Book ID
116374223
Publisher
Elsevier Science
Year
2005
Tongue
English
Weight
688 KB
Volume
32
Category
Article
ISSN
0927-0256

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Benzene—O2 interaction potential from ab
✍ Giovanni Granucci; Maurizio Persico 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 550 KB

The interaction potential between benzene and O2 has been computed by means of SCF/MPZ calculations. The dominant attractive interaction is due to dispersion forces, therefore the choice of the basis set has been dictated by the requirement that the polarizabihties of the two partners be correctly r