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Valence isomerization of 2-phospha-4-silabicyclo[1.1.0]butane: a high-level ab initio study

✍ Scribed by J. Chris Slootweg; Andreas W. Ehlers; Koop Lammertsma


Publisher
Springer-Verlag
Year
2006
Tongue
English
Weight
493 KB
Volume
12
Category
Article
ISSN
1610-2940

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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