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AB initio calculation of the potential surfaces and minimum energy paths of intramolecular rearrangements II. The system AlOH→HAlO

✍ Scribed by T. S. Zyubina; O. P. Charkin; L. V. Gurvich

Publisher
SP MAIK Nauka/Interperiodica
Year
1979
Tongue
English
Weight
630 KB
Volume
20
Category
Article
ISSN
0022-4766

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✍ P.R. Bunker; G. Olbrich 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 299 KB

WC have calculated 64 points on the ground electronic state potential energy surface of the silyl radical (SiHs) using the MRD CI technique. This potential surface gives an inversion barrier of 1951 cm-' and an equilibrium geometry of re = 1.480 A and ae(HSiH) = 1 1 1 .?. Using the non-rigid inverto