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The structure of beryllium pseudohalides

✍ Scribed by Tibor Pasinszki; Tamás Veszprémi; Miklós Fehér

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
431 KB
Volume
215
Category
Article
ISSN
0009-2614

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✦ Synopsis

The equilibrium geometries of the molecules HBeNCX and HBeXCN (X=0, S) as well as HBeN, were calculated using second-order Meller-Plesset perturbation theory. The calculations predict linear frames for HBeNCX, HBeOCN and HBeNr; HBeSCN is bent. New, T-shaped isomer forms are predicted for beryllium-cyanate and azide. Potential energy curves were calculated for the BeNC, BeXC and BeNN bends, which demonstrated that all these molecules are subject to large-amplitude bending motions. Harmonic vibrational frequencies and intensities were also obtained at the MP2 level.

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