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On the charge distribution in ethanes and disilanes and correlations with equilibrium bond lengths; an ab initio study

✍ Scribed by M.H. Palmer


Book ID
114140979
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
437 KB
Volume
500
Category
Article
ISSN
0166-1280

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The C=O bond length and fc=o,c=o, the corresponding harmonic stretching force constant, are calculated ab initio using the 4-31G basis set (augmented by polarization functions on the sulfur and chlorine) with full geometry optimization for the monosubstituted carbonyl compounds RCHO, where R = H, CH