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Structural changes as a function of torsional motion studied by ab initio calculations. Part 5. B2X4(X = F, Cl, Br.)

✍ Scribed by Svein Samdal; Vladimir S. Mastryukov; James E. Boggs


Book ID
118330285
Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
583 KB
Volume
380
Category
Article
ISSN
0022-2860

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The ab initio electronic structure calculations at the MP2 and the Becke Ε½ . 3LYP density functional levels in conjunction with the 6-311qqG 2 df, 2 pd basis set were used for the determination of the structure, vibrational spectra, and dissociation 2q 2q Ε½ . energies of the XH and XH X s C, Si, Ge