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Ab initio calculation of the pressure dependence of the lattice specific heat of aluminum

✍ Scribed by G.J. Vázquez; L.F. Magaña


Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
308 KB
Volume
122
Category
Article
ISSN
0375-9601

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Ab initio molecular orbital calculations
✍ Wei Chen; H. Bernhard Schlegel 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 375 KB

The mechanisms of BF, BCI, AIF and AICI reacting with 302 have been investigated by ab initio molecular orbital methods at the PMP4/6-31G \* and G2 levels of theory. The BX + 302 reactions proceed via an XBOO intermediate that can dissociate to give XBO + 30, which can react further to yield BO 2 +